6-methoxy-2-oxo-1,2-dihydroquinoline-3-carbaldehyde

• ChemBase ID: 30155
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OC)C=O
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)[nH]2)C=O
• InChI: InChI=1S/C11H9NO3/c1-15-9-2-3-10-7(5-9)4-8(6-13)11(14)12-10/h2-6H,1H3,(H,12,14)
• InChIKey: CUYFVLXHUGFIPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-2-oxo-1,2-dihydroquinoline-3-carbaldehyde
• IUPAC Traditional name: 6-methoxy-2-oxo-1H-quinoline-3-carbaldehyde
• Synonyms: 6-Methoxy-2-oxo-1,2-dihydro-quinoline-3-carbaldehyde; 6-methoxy-2-oxo-1,2-dihydroquinoline-3-carbaldehyde

Database IDs

• CAS Number: 123990-78-3
• MDL Number: MFCD02227056
• PubChem SID: 160993462
• PubChem CID: 802432

CALCULATED PROPERTIES

• Acid pKa: 13.411791
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8680979
• LogD (pH = 7.4): 0.8680975
• Log P: 0.8680979
• Molar Refractivity: 56.8913 cm^3
• Polarizability: 20.598131 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false