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

• ChemBase ID: 308994
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C11H9NO3/c1-12-9-5-3-2-4-7(9)6-8(10(12)13)11(14)15/h2-6H,1H3,(H,14,15)
• InChIKey: DFNCYDFCUVAFDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxylic acid
• IUPAC Traditional name: 1-methyl-2-oxoquinoline-3-carboxylic acid
• Synonyms: 1-methyl-2-oxo-1,2-dihydro-3-quinolinecarboxylic acid

Database IDs

• CAS Number: 67984-94-5
• MDL Number: MFCD08754095

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8484093
• LogD (pH = 7.4): -2.295131
• Log P: 1.0484515
• Molar Refractivity: 54.4694 cm^3
• Polarizability: 20.367205 Å^3
• Polar Surface Area: 57.61 Å^2