3-acetyl-2-oxo-1,2-dihydroquinoline-4-carboxylic acid

• ChemBase ID: 119124
• Molecular Formular: C12H9NO4
• Molecular Mass: 231.20416
• Monoisotopic Mass: 231.05315777
• SMILES: c1(c(c2c([nH]c1=O)cccc2)C(=O)O)C(=O)C
• Canonical SMILES: OC(=O)c1c(C(=O)C)c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C12H9NO4/c1-6(14)9-10(12(16)17)7-4-2-3-5-8(7)13-11(9)15/h2-5H,1H3,(H,13,15)(H,16,17)
• InChIKey: YZLDZYNOJQCZIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-2-oxo-1,2-dihydroquinoline-4-carboxylic acid
• IUPAC Traditional name: 3-acetyl-2-oxo-1H-quinoline-4-carboxylic acid
• Synonyms: 3-acetyl-2-oxo-1,2-dihydroquinoline-4-carboxylic acid

Database IDs

• PubChem SID: 162107322
• PubChem CID: 736783

CALCULATED PROPERTIES

• Acid pKa: 1.9053638
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2548227
• LogD (pH = 7.4): -2.5196924
• Log P: 1.0050981
• Molar Refractivity: 60.9038 cm^3
• Polarizability: 22.312408 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds