3-(chloromethyl)-6-methoxy-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 121708
• Molecular Formular: C12H12ClNO2
• Molecular Mass: 237.68218
• Monoisotopic Mass: 237.05565631
• SMILES: c1(=O)n(c2c(cc1CCl)cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)n2C)CCl
• InChI: InChI=1S/C12H12ClNO2/c1-14-11-4-3-10(16-2)6-8(11)5-9(7-13)12(14)15/h3-6H,7H2,1-2H3
• InChIKey: QUURDNKNDBVDHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-6-methoxy-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-(chloromethyl)-6-methoxy-1-methylquinolin-2-one
• Synonyms: 3-(chloromethyl)-6-methoxy-1-methylquinolin-2(1H)-one

Database IDs

• PubChem SID: 162216061
• PubChem CID: 4914635

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7729082
• LogD (pH = 7.4): 1.7729083
• Log P: 1.7729083
• Molar Refractivity: 64.0411 cm^3
• Polarizability: 24.18433 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true