Basic information
- CAS
99683-86-0- Standard SMILES
C=CCN1C(=O)NC(=O)C(CC)(C(C)CCC)C1=O- InChIKey
BBAWGSLXDGRZSD-UHFFFAOYSA-N- Molecular formula
- C14H22N2O3
- Average molar mass
- 266.34 g/mol
- Monoisotopic mass
- 266.16304257
Overview
structure given in first source
Names & identifiers
- Preferred name
- N-Allylpentobarbital
- IUPAC
- 5-ethyl-5-pentan-2-yl-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
- English name
- N-allylpentobarbital
- Molecular formula
- C14H22N2O3
- Molecular weight
- 266.34
Names & synonyms
N-AllylpentobarbitalN-Monoallylpentobarbital99683-86-0N-MAPBRefChem:162850BRN 0256191Barbituric acid, 1-allyl-5-ethyl-5-(1-methylbutyl)-DTXSID909125472,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(1-methylbutyl)-1-(2-propenyl)-5-Ethyl-5-(1-methylbutyl)-1-(2-propenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione4-24-00-01953 (Beilstein Handbook Reference)5-Ethyl-6-hydroxy-5-(pentan-2-yl)-3-(prop-2-en-1-yl)pyrimidine-2,4(3H,5H)-dione
Show more names
5-ethyl-1-allyl-5-(1-methyl-butyl)-barbituric acid2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(1-methylbutyl)-1-(2-propen-1-yl)-
Database identifiers
- CAS
99683-86-0- PubChem CID
- 127397
- DTXSID
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 66.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 405
Physicochemical properties
- Boiling point
- 170 · 170-180 °C(Press: 2 Torr)
- Density
- 1.051 · 1.051±0.06 g/cm3(Predicted)
- pka
- 8.14 · 8.14±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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