2-(chloromethyl)-5,8-dimethyl-1,4-dihydroquinolin-4-one

• ChemBase ID: 308002
• Molecular Formular: C12H12ClNO
• Molecular Mass: 221.68278
• Monoisotopic Mass: 221.06074169
• SMILES: c12c(c(=O)cc([nH]1)CCl)c(ccc2C)C
• Canonical SMILES: ClCc1cc(=O)c2c([nH]1)c(C)ccc2C
• InChI: InChI=1S/C12H12ClNO/c1-7-3-4-8(2)12-11(7)10(15)5-9(6-13)14-12/h3-5H,6H2,1-2H3,(H,14,15)
• InChIKey: CMLVRHPZEYBTMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-5,8-dimethyl-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 2-(chloromethyl)-5,8-dimethyl-1H-quinolin-4-one
• Synonyms: 2-(chloromethyl)-5,8-dimethyl-4(1H)-quinolinone

Database IDs

• CAS Number: 946755-49-3
• MDL Number: MFCD11053899

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4865215
• LogD (pH = 7.4): 3.4860563
• Log P: 3.4865274
• Molar Refractivity: 65.5149 cm^3
• Polarizability: 23.260054 Å^3
• Polar Surface Area: 29.1 Å^2