Formula of APROBARBITAL (C10H14N2O3)
Identification of APROBARBITAL Chemical Compound
| Chemical Formula | C10H14N2O3 |
|---|---|
| Molecular Weight | 210.22976 g/mol |
| IUPAC Name | 5-(prop-2-en-1-yl)-5-(propan-2-yl)-1,3-diazinane-2,4,6-trione |
| SMILES String | CC(C)C1(CC=C)C(=O)NC(=O)NC1=O |
| InChI | InChI=1S/C10H14N2O3/c1-4-5-10(6(2)3)7(13)11-9(15)12-8(10)14/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15) |
| InChIKey | UORJNBVJVRLXMQ-UHFFFAOYSA-N |
Chemical Formula Description
The APROBARBITAL molecule contains a total of 29 atom(s). There are 14 Hydrogen atom(s), 10 Carbon atom(s), 2 Nitrogen atom(s), and 3 Oxygen atom(s). A chemical formula of APROBARBITAL can therefore be written as:
C10H14N2O3
The chemical formula of APROBARBITAL shown above is based on the molecular formula indicating the numbers of each type of atom in a molecule without structural information, which is different from the empirical formula which provides the numerical proportions of atoms of each type.
The above chemical formula is the basis of stoichiometry in chemical equations, i.e., the calculation of relative quantities of reactants and products in chemical reactions. The law of conservation of mass dictates that the quantity of each element given in the chemical formula does not change in a chemical reaction. Thus, each side of the chemical equation must represent the same quantity of any particular element based on the chemical formula.
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- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying APROBARBITAL Molecule
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Structure Data File (SDF/MOL File) of APROBARBITAL
The structure data file (SDF/MOL File) of APROBARBITAL is available for download in the SDF page of APROBARBITAL providing the information about the atoms, bonds, connectivity and coordinates of APROBARBITAL, which is not completely available in the chemical formula representation. The APROBARBITAL structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of APROBARBITAL
The chemical structure image of APROBARBITAL is available in chemical structure page of APROBARBITAL, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of APROBARBITAL and the chemical bonds that hold the atoms together.
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Molecular weight of APROBARBITAL
The molecular weight of APROBARBITAL is available in molecular weight page of APROBARBITAL, 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 APROBARBITAL.
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InChI (IUPAC International Chemical Identifier) information of APROBARBITAL
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of APROBARBITAL is:
InChI=1S/C10H14N2O3/c1-4-5-10(6(2)3)7(13)11-9(15)12-8(10)14/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15)
It can provide a standard way to encode the molecular information of APROBARBITAL 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 APROBARBITAL is:
InChIKey=UORJNBVJVRLXMQ-UHFFFAOYSA-N
The InChIKey may allow easier web searches for APROBARBITAL, but it needs to be linked to the full InChI to get back to the original structure of the APROBARBITAL since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of APROBARBITAL
The APROBARBITAL compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of APROBARBITAL including the registry numbers is given below, if available:
- 5-(methylethyl)-5-prop-2-enyl-1,3,5-trihydropyrimidine-2,4,6-trione
- 2,6(1H,3H,5H)-Pyrimidinetrione, 5-(1-methylethyl)-5-(2-propenyl)-
- 5-Allyl-5-isopropyl-2,4,6(1H,3H,5H)-pyrimidinetrione
- EN300-246884
- APROBARBITAL METHANOL SOLUTION
- APROBARBITALMETHANOLSOLUTION
- Q0YKG9L6RF
- 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(1-methylethyl)-5-(2-propenyl)- (9CI)
- 5-(propan-2-yl)-5-(prop-2-en-1-yl)pyrimidine-2,4,6(1H,3H,5H)-trione
- 5-(1-methylethyl)-5-prop-2-en-1-ylpyrimidine-2,4,6(1H,3H,5H)-trione
- 5-allyl 5-isopropyl barbituric acid
- 5-propan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
- D00698
- 5-allyl-5-isopropylpyrimidine-2,4,6(1H,3H,5H)-trione
- 125-88-2 (mono-hydrochloride salt)
- 5-(1-Methylethyl)-5-(2-propenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
- 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(1-methylethyl)-5-(2-propenyl)-
- Aprobarbital (INN)
- Alurate (TN)
- Aprobarbital [INN:DCF]
- Aprobarbitalum [INN-Latin]
- Aprobarbitale [DCIT]
- Barbituric acid, 5-allyl-5-isopropyl-
- Aprobarbitalum
- Aprobarbitale
- 77-02-1
- 5-Allyl-5-isopropylbarbiturate
- 5-Isopropyl-5-allylbarbituric acid
- Isonal (swedish)
- 5-Allyl-5-isopropylbarbituric acid
- Allypropymalum
- Isopropylallylbarbituric acid
- Allylisopropylbarbituric acid
- Alurate elixir verdum
- Allylisopropylmalonylurea
- Numal
- Aprozal
- Aprobarbita
- Allional
- Allonal
- Alurate
- Aprobarbitone
- Allylpropymal
- Allypropymal
- APROBARBITAL
APROBARBITAL Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of APROBARBITAL? |
|---|
| C10H14N2O3 |
| How many atoms and what are they in the APROBARBITAL structure? |
| 29 atom(s) - 14 Hydrogen atom(s), 10 Carbon atom(s), 2 Nitrogen atom(s), and 3 Oxygen atom(s) |
| How many chemical bonds and what are they in the APROBARBITAL structure? |
| 29 bond(s) - 15 non-H bond(s), 4 multiple bond(s), 3 rotatable bond(s), 4 double bond(s), 1 six-membered ring(s), 1 urea (-thio) derivative(s), and 2 imide(s) (-thio) |
| What’s the molecular weight of APROBARBITAL? |
| 210.22976 g/mol |
| What’s the SMILES string of APROBARBITAL? |
| CC(C)C1(CC=C)C(=O)NC(=O)NC1=O |
| What’s the InChI of APROBARBITAL? |
| InChI=1S/C10H14N2O3/c1-4-5-10(6(2)3)7(13)11-9(15)12-8(10)14/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15) |
| What’s the InChIKey of APROBARBITAL? |
| UORJNBVJVRLXMQ-UHFFFAOYSA-N |
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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).