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

• ChemBase ID: 113299
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: [nH]1c(=O)c(cc2c1c(ccc2)C)C=O
• Canonical SMILES: O=Cc1cc2cccc(c2[nH]c1=O)C
• InChI: InChI=1S/C11H9NO2/c1-7-3-2-4-8-5-9(6-13)11(14)12-10(7)8/h2-6H,1H3,(H,12,14)
• InChIKey: XCBIQEWBCTWEPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-2-oxo-1,2-dihydroquinoline-3-carbaldehyde
• IUPAC Traditional name: 8-methyl-2-oxo-1H-quinoline-3-carbaldehyde
• Synonyms: 8-Methyl-2-oxo-1,2-dihydro-quinoline-3-carbaldehyde

Database IDs

• MDL Number: MFCD02227049
• PubChem SID: 162098543
• PubChem CID: 788660

CALCULATED PROPERTIES

• Acid pKa: 13.094493
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5391905
• LogD (pH = 7.4): 1.5391897
• Log P: 1.5391905
• Molar Refractivity: 55.4693 cm^3
• Polarizability: 19.828142 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.097

Product Information

• Purity: 95+%