SDF/Mol File of APROBARBITAL (C10H14N2O3)

Structure Data File (SDF/MOL File) Description

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Additional Information for Identifying APROBARBITAL Molecule

• Chemical structure of APROBARBITAL

  By visualizing the structure data file (SDF/MOL File) above, 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 and the chemical bonds that hold the atoms together.

• 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 masses of each constituent element multiplied by the number of atoms of that element.

• Chemical formula of APROBARBITAL

  The chemical formula of APROBARBITAL is given in chemical formula page of APROBARBITAL, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.

• InChI (IUPAC International Chemical Identifier) information of APROBARBITAL

  An alternative way of expressing structural information in text format 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.

• Other names (synonyms) or registry numbers of APROBARBITAL

  The APROBARBITAL compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of APROBARBITAL including the registry numbers are listed 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

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APROBARBITAL Identification Summary Frequently Asked Questions (FAQs)

What’s the APROBARBITAL formula?
C10H14N2O3
How many atoms and what elements are included in the APROBARBITAL molecule?
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 kind of bonds are 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 APROBARBITAL’s molar mass?
210.22976 g/mol
What’s the SMILES structure of APROBARBITAL?
CC(C)C1(CC=C)C(=O)NC(=O)NC1=O
What’s the InChI code 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 format of APROBARBITAL?
UORJNBVJVRLXMQ-UHFFFAOYSA-N

107 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).