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

• ChemBase ID: 119731
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: n1(c(=O)c(cc2c1cc(cc2)OC)C=O)C
• Canonical SMILES: COc1ccc2c(c1)n(C)c(=O)c(c2)C=O
• InChI: InChI=1S/C12H11NO3/c1-13-11-6-10(16-2)4-3-8(11)5-9(7-14)12(13)15/h3-7H,1-2H3
• InChIKey: USZZQHXFNKXDHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-1-methyl-2-oxo-1,2-dihydroquinoline-3-carbaldehyde
• IUPAC Traditional name: 7-methoxy-1-methyl-2-oxoquinoline-3-carbaldehyde
• Synonyms: 7-methoxy-1-methyl-2-oxo-1,2-dihydroquinoline-3-carbaldehyde

Database IDs

• PubChem SID: 162107883
• PubChem CID: 14146167

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.73216397
• LogD (pH = 7.4): 0.73216397
• Log P: 0.73216397
• Molar Refractivity: 60.0072 cm^3
• Polarizability: 22.432728 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds