4-chloro-1,2-dihydroisoquinolin-1-one

• ChemBase ID: 799701
• Molecular Formular: C9H6ClNO
• Molecular Mass: 179.60304
• Monoisotopic Mass: 179.0137915
• SMILES: c1cc2c(cc1)c(c[nH]c2=O)Cl
• Canonical SMILES: O=c1[nH]cc(c2c1cccc2)Cl
• InChI: InChI=1S/C9H6ClNO/c10-8-5-11-9(12)7-4-2-1-3-6(7)8/h1-5H,(H,11,12)
• InChIKey: MVWIXKFNHOXLBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 4-chloro-2H-isoquinolin-1-one
• Synonyms: 4-chloroisoquinolin-1(2H)-one

Database IDs

• CAS Number: 56241-09-9

CALCULATED PROPERTIES

• Acid pKa: 11.67282
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4782926
• LogD (pH = 7.4): 1.4782723
• Log P: 1.4782928
• Molar Refractivity: 48.152 cm^3
• Polarizability: 17.784996 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true