1-methyl-2-oxo-1,2-dihydroquinoline-3-carbaldehyde

• ChemBase ID: 121704
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)C=O
• Canonical SMILES: O=Cc1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C11H9NO2/c1-12-10-5-3-2-4-8(10)6-9(7-13)11(12)14/h2-7H,1H3
• InChIKey: AWJCCKYFFMSHCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-oxo-1,2-dihydroquinoline-3-carbaldehyde
• IUPAC Traditional name: 1-methyl-2-oxoquinoline-3-carbaldehyde
• Synonyms: 1-methyl-2-oxo-1,2-dihydroquinoline-3-carbaldehyde; 1-methyl-2-oxo-1,2-dihydro-3-quinolinecarbaldehyde

Database IDs

• CAS Number: 67735-60-8
• MDL Number: MFCD06738236
• PubChem SID: 162216057
• PubChem CID: 4914628

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.88983524
• LogD (pH = 7.4): 0.88983524
• Log P: 0.88983524
• Molar Refractivity: 53.544 cm^3
• Polarizability: 19.903374 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds