Formula of Caffeine (C8H10N4O2)

Chemical Formula Description

---

chemical table area

Search Another Formula

Enter another compound to search for formula:

Deep Data Application Examples

Our Deep Data encompasses property data, spectral data, quantum chemical data, and molecular descriptor data for a wide range of chemical compounds. It features more than 2,100 high-quality datasets per single chemical compound, totaling over 8 billion datasets for 4.1+ million chemical compounds. Below are some application examples that may interest you:

Additional Information for Identifying Caffeine Molecule

• Structure Data File (SDF/MOL File) of caffeine

  The structure data file (SDF/MOL File) of caffeine is available for download in the SDF page of caffeine providing the information about the atoms, bonds, connectivity and coordinates of caffeine, which is not completely available in the chemical formula representation. The caffeine structure data file can be imported to most of the cheminformatics software for further analysis and visualization.

• Chemical structure of caffeine

  The chemical structure image of caffeine is available in chemical structure page of caffeine, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of caffeine and the chemical bonds that hold the atoms together.

• Molecular weight of caffeine

  The molecular weight of caffeine is available in molecular weight page of caffeine, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element specified in the chemical formula of caffeine.

---

• InChI (IUPAC International Chemical Identifier) information of caffeine

  The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of caffeine is:

  InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3

  It can provide a standard way to encode the molecular information of caffeine to facilitate the search for the compound information in databases and on the web.
  
  

  The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of caffeine is:

  InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N

  The InChIKey may allow easier web searches for caffeine, but it needs to be linked to the full InChI to get back to the original structure of the caffeine since the full standard InChI cannot be reconstructed from the InChIKey.

• Other names (synonyms) or registry numbers of caffeine

  The caffeine compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of caffeine including the registry numbers is given below, if available:

  • EN300-21663
  • BBV-46884337
  • Mettler-Toledo Calibration substance ME 18872, Caffeine, analytical standard, for the calibration of the thermosystem 900, traceable to primary standards (LGC)
  • Caffeine, PharmaGrade, EP, Manufactured under appropriate GMP controls for pharma or biopharmaceutical production
  • Caffeine Melting Point Standard, pharmaceutical secondary standard; traceable to USP, Melting range approximately 237??C
  • Caffeine solution, 1.0 mg/mL in methanol, ampule of 1 mL, certified reference material
  • Caffeine melting point standard, United States Pharmacopeia (USP) Reference Standard
  • Caffeine for system suitability, European Pharmacopoeia (EP) Reference Standard
  • Caffeine, pharmaceutical secondary standard; traceable to USP, PhEur and BP
  • 3,?7-?DIHYDRO-?1,?3,?7-?TRIMETHYL-?1H-?PURINE-?2,?6-?DIONE

  • Caffeine|3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
  • Caffeine, United States Pharmacopeia (USP) Reference Standard
  • Caffeine solution, analytical standard, 1.0 mg/mL in methanol
  • 3,7-Dihydro-1,3,7-trimethyl-1H-purin-2,6-dion (coffein)
  • 2,6-Dioxo-2,3,6,7-tetrahydro-1,3,7-trimethyl-1H-purine
  • Z112207564
  • S4168,21399
  • F3371-0262
  • Caffeine, European Pharmacopoeia (EP) Reference Standard
  • 1,3,7-Trimethyl-3,7-dihydro-1H-purine-2,6-dione #

  • Melting point standard 235-237C, analytical standard
  • I14-19223
  • Caffeine, meets USP testing specifications, anhydrous
  • Caffeine, certified reference material, TraceCERT(R)
  • Sugarloaf Spring Caffeine, Caffeinated Spring Water
  • SR-01000075187-1
  • Caffeine, Sigma Reference Standard, vial of 250 mg
  • 3,7-Dihydro-1,3,7-trimethyl-1H-purin-2,6-dion
  • Caffeine, anhydrous, tested according to Ph.Eur.
  • 3,7-dihydro-1,3,7-trimethyl-1H-purine (9CI)

  • Caffeine, purum, anhydrous, >=99.0% (HPLC)
  • AB00051930-09
  • 1H-Purine-2, 3,7-dihydro-1,3,7-trimethyl-
  • 1,3,7-trimethyl-3,7-dihydropurine-2,6-dione
  • N2379
  • N1379
  • H2815
  • Maximum Strength Snapback Stimulant Powders
  • SBI-0050216.P004
  • component of A.S.A. Compound (Salt/Mix)

  • O926
  • component of P-A-C Compound (Salt/Mix)
  • Caffeine, SAJ special grade, >=98.5%
  • Jet-alert Maximum Strength Alertness Aid
  • 3,3,7-trimethyl-1H-purine-2,6-dione
  • Caffeine, anhydrous, 99%, FCC, FG
  • Bayer Select Headache Pain (Salt/Mix)
  • Propoxyphene Compound 65 (Salt/Mix)
  • Nodoz Maximum Strength Alertness Aid
  • CCG-38825

  • caffeine (1,3,7-trimethylxanthine)
  • Topcare Stay Awake Maximum Strength
  • CS-M0795
  • CAFFEINE (TRIMETHYL-13C3)
  • Alert Aid Caffeine Capsules 175mg
  • NoDoz Caplets and Chewable Tablets
  • Alert Aid Caffeine Tablets 175mg
  • Pharmakon1600-01500155
  • HMS3435F10
  • HMS3372J18

  • HMS3260N17
  • HMS2232M13
  • Phenfree Caffeine 100mg Capsules
  • Good Neighbor Pharmacy Stay Awake
  • component of Percodan (Salt/Mix)
  • Caffeine, powder, ReagentPlus(R)
  • 1-3-7-TRIMETHYLXANTHINE
  • HMDB01847
  • BDBM10849
  • 1,7-Trimethyl-2,6-dioxopurine

  • component of Dilone (Salt/Mix)
  • ARONIS25359
  • GTPL407
  • Caffeine, 99% 100g
  • D002110
  • Anhydrous caffeine (JP17)
  • Stay Awake Maximum Strength
  • Drowz Away Maximum Strength
  • EC 200-362-1
  • Jet Alert Regular Strength

  • Healthy Accents Stay Awake
  • Spirit (chewable Squares)
  • Jet Alert Double Strength
  • Pep-back Peak Performance
  • Stay Alert Alertness Aid
  • Caffeine Maximum Strength
  • Theine, methyltheobromine
  • Destim - Tab 200mg
  • Xanthine,3,7-trimethyl
  • Lil Drug Store Nosnooze

  • Smart Sense Stay Awake
  • Health Mart Stay Awake
  • 3g6m
  • Good Sense Stay Awake
  • 1,7-Trimethylxanthine
  • Awake Maximum Strength
  • nchembio.243-comp7
  • Cafergot (Salt/Mix)
  • Bristol-Myers Squibb Brand of Caffeine
  • 7-methyl Theophylline

  • 1-methyl-Theobromine
  • Sohmed Alertness Aid
  • Leader Alertness Aid
  • Diurette Water Pills
  • Respia (TN)
  • nchembio774-comp2
  • nchembio.63-comp5
  • Alert Tab 100mg
  • Caffeine 99%
  • Monohydrate Caffeine

  • Equaline Stay Awake
  • Sunmark Stay Awake
  • Circle K Nosnooze
  • Caffeine, BioXtra
  • GlaxoSmithKline Brand of Caffeine
  • Stay Alert Aid
  • Nano Ppc
  • Pep-back Ultra
  • Republic Drug Brand of Caffeine
  • Berlin-Chemie Brand of Caffeine

  • Stay Awake
  • Diurex Watercaps
  • Conrx Alert
  • Pierre Fabre Brand of Caffeine
  • Diurex Ultra
  • Caffeine hydrous
  • Alertness Aid
  • Diurex Ultimate
  • Allertness Aid
  • Thompson Brand 2 of Caffeine

  • Thompson Brand 1 of Caffeine
  • Alert
  • Merck dura Brand of Caffeine
  • peyona
  • nymusa
  • Caffeine [USP:BAN:JAN]
  • Passauer Brand of Caffeine
  • Seid Brand of Caffeine
  • 71701-02-5
  • CAS-58-08-2

  • Percoffedrinol N
  • Coffeinum Purrum
  • Coffeinum N
  • 07E4FB58-FD79-4175-8E3D-05BF96954522
  • Percutafeine
  • cafalgine
  • 1,3,7-trimethyl-2,6-dioxo-1,2,3,6-tetrahydropurine
  • I14-4386
  • CU-01000012617-3
  • BRD-K02404261-001-03-5

  • BRD-K02404261-001-02-7
  • 1,3,7-trimethyl-1,3,7-trihydropurine-2,6-dione
  • L000155
  • D00528
  • C 0750
  • BIM-0050216.0001
  • 3,7-dihydro-1,3,7-trimethyl-1H-purine
  • SDCCGMLS-0064595.P002
  • SDCCGMLS-0064595.P001
  • 95789-13-2

  • 5-26-13-00558 (Beilstein)
  • MFCD00005758
  • HMS2091O11
  • HMS1920I09
  • 3G6A5W338E
  • HMS502E12
  • CFF
  • Nodoz Maximum Strength Caplets
  • SPECTRUM1500155
  • Bio-0579

  • BIDD:GT0632
  • BIDD:ER0554
  • Dexitac Stay Alert Stimulant
  • BIDD:PXR0172
  • Anhydrous caffeine (JP15)
  • bmse000206
  • 1,3,7-trimethyl-1H-purine-2,6(3H,7H)-dione
  • Monomethyl derivative of Theophylline
  • Lopac-C-0750
  • Anhydrous caffeine (TN)

  • CAFFEINE ANHYDROUS
  • 2a3b
  • 1l7x
  • 1l5q
  • Caffeine, Monohydrate
  • component of Cafergot
  • Darvon compound-65
  • Caffeine (USP)
  • Caffedrine Caplets
  • 1gfz

  • Ultra Pep-Back
  • Natural Caffeinum
  • Caffeine solution
  • Keep Alert
  • Propoxyphene Compound-65
  • Caffeine Pure
  • FEMA No. 2224
  • A.S.A. and Codeine Compound
  • teina
  • Compound 65

  • P-A-C Analgesic Tablets
  • No Doz
  • Wake-Up
  • Pep-Back
  • Quick Pep
  • Caffeine [BAN:JAN]
  • Anacin Maximum Strength
  • 1,3,7-Trimethyl-3,7-dihydro-1H-purine-2,6-dione
  • Midol Maximum Strength
  • Cafcit

  • Lanorinal
  • Ercatab
  • Enerjets
  • Caffeina
  • SK-65 Compound
  • SK 65 Compound
  • caffenium
  • cafeine
  • Hycomine Compound
  • Theobromine Me

  • Methylxanthine theophylline
  • Theophylline Me
  • Caffeina [Italian]
  • Xanthine, 1,3,7-trimethyl
  • Caffeine (natural)
  • 1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-
  • 1-methyltheobromine
  • Koffein [German]
  • Coffein [German]
  • Kofein [Czech]

  • Propoxyphene Compound 65
  • 1,3,7-Trimethylpurine-2,6-dione
  • Caffeine, anhydrous
  • Miudol
  • Kofein
  • 1,3,7-Trimethyl-2,6-dioxopurine
  • Tri-Aqua
  • Theobromine, 1-methyl-
  • DHCplus
  • Theophylline, 7-methyl

  • 3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
  • Tirend
  • Wigraine
  • Coffeinum
  • Quick-Pep
  • Caffeine, synthetic
  • Dasin
  • Phensal
  • Durvitan
  • Methyltheobromide

  • Nix Nap
  • Organex
  • Hycomine
  • Coffein
  • Anhydrous caffeine
  • 7-Methyltheophylline
  • Eldiatric C
  • Vivarin
  • Nodaca
  • Caffine

  • Cafecon
  • Cafamil
  • No-Doz
  • Stim
  • Dexitac
  • Refresh'n
  • Coffeine
  • Caffein
  • Caffedrine
  • Alert-pep

  • 58-08-2
  • Theine
  • Mateina
  • Koffein
  • Thein
  • Cafeina
  • Methyltheobromine
  • Guaranine
  • 1,3,7-Trimethylxanthine
  • caffeine

  • Cafipel

---

Caffeine Identification Summary Frequently Asked Questions (FAQs)

What’s the chemical formula of caffeine?
C8H10N4O2
How many atoms and what are they in the caffeine structure?
24 atom(s) - 10 Hydrogen atom(s), 8 Carbon atom(s), 4 Nitrogen atom(s), and 2 Oxygen atom(s)
How many chemical bonds and what are they in the caffeine structure?
25 bond(s) - 15 non-H bond(s), 7 multiple bond(s), 2 double bond(s), 5 aromatic bond(s), 1 five-membered ring(s), 1 six-membered ring(s), 1 nine-membered ring(s), 1 urea (-thio) derivative(s), 1 imide(s) (-thio), and 1 Imidazole(s)
What’s the molecular weight of caffeine?
194.1906 g/mol
What’s the SMILES string of caffeine?
Cn1cnc2n(C)c(=O)n(C)c(=O)c12
What’s the InChI of caffeine?
InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
What’s the InChIKey of caffeine?
RYYVLZVUVIJVGH-UHFFFAOYSA-N

4531 The contents of this page can freely be shared if cited as follows:
Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).