6-chloro-2-(chloromethyl)-1,4-dihydroquinolin-4-one

• ChemBase ID: 308086
• Molecular Formular: C10H7Cl2NO
• Molecular Mass: 228.07468
• Monoisotopic Mass: 226.99046921
• SMILES: c12c(=O)cc([nH]c1ccc(c2)Cl)CCl
• Canonical SMILES: ClCc1cc(=O)c2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C10H7Cl2NO/c11-5-7-4-10(14)8-3-6(12)1-2-9(8)13-7/h1-4H,5H2,(H,13,14)
• InChIKey: SDQWGYBBKOOUMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-(chloromethyl)-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 6-chloro-2-(chloromethyl)-1H-quinolin-4-one
• Synonyms: 6-chloro-2-(chloromethyl)-4(1H)-quinolinone

Database IDs

• CAS Number: 946784-67-4
• MDL Number: MFCD11053911

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.0620852
• Log P: 3.0637293
• Molar Refractivity: 60.2373 cm^3
• Polarizability: 21.644348 Å^3
• Polar Surface Area: 29.1 Å^2
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0637085