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

• ChemBase ID: 119927
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: c1(c(c(=O)[nH]c2c1cccc2)C)C(=O)O
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1C)C(=O)O
• InChI: InChI=1S/C11H9NO3/c1-6-9(11(14)15)7-4-2-3-5-8(7)12-10(6)13/h2-5H,1H3,(H,12,13)(H,14,15)
• InChIKey: WPRPBCUZWXWVLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-oxo-1,2-dihydroquinoline-4-carboxylic acid
• IUPAC Traditional name: 3-methyl-2-oxo-1H-quinoline-4-carboxylic acid
• Synonyms: 3-methyl-2-oxo-1,2-dihydroquinoline-4-carboxylic acid; 3-methyl-2-oxo-1,2-dihydro-4-quinolinecarboxylic acid

Database IDs

• CAS Number: 6625-08-7
• MDL Number: MFCD00160631
• PubChem SID: 162108205
• PubChem CID: 243736

CALCULATED PROPERTIES

• Acid pKa: 3.1841214
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8084341
• LogD (pH = 7.4): -1.964418
• Log P: 1.48378
• Molar Refractivity: 55.6355 cm^3
• Polarizability: 20.36142 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds