6-methoxy-1-methyl-1,4-dihydroquinolin-4-one

• ChemBase ID: 120243
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: c12c(n(ccc1=O)C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)ccn2C
• InChI: InChI=1S/C11H11NO2/c1-12-6-5-11(13)9-7-8(14-2)3-4-10(9)12/h3-7H,1-2H3
• InChIKey: CPCYXHAGDYVVMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-1-methyl-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 6-methoxy-1-methylquinolin-4-one
• Synonyms: 6-methoxy-1-methylquinolin-4(1H)-one

Database IDs

• PubChem SID: 162214596
• PubChem CID: 21543016

CALCULATED PROPERTIES

• Acid pKa: 16.614271
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6278229
• LogD (pH = 7.4): 1.6281865
• Log P: 1.6281911
• Molar Refractivity: 55.7167 cm^3
• Polarizability: 20.426195 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true