3-Hydroxyphenobarbital
Basic information
- CAS
427-17-8- Standard SMILES
CCC1(c2cccc(O)c2)C(=O)NC(=O)NC1=O- InChIKey
XZXIQAVQTAJHPV-UHFFFAOYSA-N- Molecular formula
- C12H12N2O4
- Average molar mass
- 248.23 g/mol
- Monoisotopic mass
- 248.07970687
Names & identifiers
- Preferred name
- 3-Hydroxyphenobarbital
- IUPAC
- 5-ethyl-5-(3-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
- English name
- 3-hydroxyphenobarbital
- Molecular formula
- C12H12N2O4
- Molecular weight
- 248.23
Names & synonyms
3-Hydroxyphenobarbitalmeta-Hydroxyphenobarbital427-17-8DTXSID701953912,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(3-hydroxyphenyl)-RefChem:94372DTXCID801178825-ethyl-5-(3-hydroxyphenyl)-1,3-diazinane-2,4,6-trione5-ethyl-5-(3-hydroxyphenyl)pyrimidine-2,4,6(1H,3H,5H)-trioneBARBITURIC ACID,5-ETHYL,5-(3-HYDROXYPHENYL)InChI=1/C12H12N2O4/c1-2-12(7-4-3-5-8(15)6-7)9(16)13-11(18)14-10(12)17/h3-6,15H,2H2,1H3,(H2,13,14,16,17,18
Database identifiers
- CAS
427-17-8- PubChem CID
- 164597
- DTXSID
DTXSID70195391- Nikkaji
- J917.623C
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 95.5 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 374
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Compound notes
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