4-acetyl-3-hydroxy-1-(hydroxymethyl)-5-(pyridin-3-yl)-2,5-dihydro-1H-pyrrol-2-one

• ChemBase ID: 192151
• Molecular Formular: C12H12N2O4
• Molecular Mass: 248.23468
• Monoisotopic Mass: 248.07970687
• SMILES: C1(=C(C(=O)N(C1c1cnccc1)CO)O)C(=O)C
• Canonical SMILES: OCN1C(c2cccnc2)C(=C(C1=O)O)C(=O)C
• InChI: InChI=1S/C12H12N2O4/c1-7(16)9-10(8-3-2-4-13-5-8)14(6-15)12(18)11(9)17/h2-5,10,15,17H,6H2,1H3
• InChIKey: OAKPHQHMSDDDGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetyl-3-hydroxy-1-(hydroxymethyl)-5-(pyridin-3-yl)-2,5-dihydro-1H-pyrrol-2-one
• IUPAC Traditional name: 4-acetyl-3-hydroxy-1-(hydroxymethyl)-5-(pyridin-3-yl)-5H-pyrrol-2-one

Database IDs

• PubChem SID: 164248061
• PubChem CID: 3141366

CALCULATED PROPERTIES

• Acid pKa: 6.5974793
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.074076
• LogD (pH = 7.4): -1.8493658
• Log P: -1.0979451
• Molar Refractivity: 62.8393 cm^3
• Polarizability: 23.947624 Å^3
• Polar Surface Area: 90.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds