Barbituric acid, 5-isopropyl-5-(1-pentenyl)-
Basic information
- CAS
67051-41-6- Standard SMILES
CCC/C=C/C1(C(C)C)C(=O)NC(=O)NC1=O- InChIKey
LJVVZLVYGGQCQQ-UHFFFAOYSA-N- Molecular formula
- C12H18N2O3
- Average molar mass
- 238.28 g/mol
- Monoisotopic mass
- 238.13174244
Names & identifiers
- Preferred name
- Barbituric acid, 5-isopropyl-5-(1-pentenyl)-
- IUPAC
- 5-[(E)-pent-1-enyl]-5-propan-2-yl-1,3-diazinane-2,4,6-trione
- English name
- 5-Isopropyl-5-(1-pentenyl)barbituric acid
- Molecular formula
- C12H18N2O3
- Molecular weight
- 238.28
Names & synonyms
67051-41-6BARBITURIC ACID, 5-ISOPROPYL-5-(1-PENTENYL)-RefChem:10777055-Isopropyl-5-(1-pentenyl)barbituric acidBRN 02412485-Isopropyl-5-(1-pentenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
Database identifiers
- CAS
67051-41-6- PubChem CID
- 6434839
- Nikkaji
- J105.703K
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 75.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 352
Physicochemical properties
- Density
- 1.149 · 1.149±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 7.659 · 7.659±0.10(predicted)
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Compound notes
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