4-chloro-1,2-dihydroquinolin-2-one

• ChemBase ID: 306522
• Molecular Formular: C9H6ClNO
• Molecular Mass: 179.60304
• Monoisotopic Mass: 179.0137915
• SMILES: c1c(c2c([nH]c1=O)cccc2)Cl
• Canonical SMILES: O=c1cc(Cl)c2c([nH]1)cccc2
• InChI: InChI=1S/C9H6ClNO/c10-7-5-9(12)11-8-4-2-1-3-6(7)8/h1-5H,(H,11,12)
• InChIKey: YJXTZWWKNXVRHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 20146-59-2
• MDL Number: MFCD00234492

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7512054
• LogD (pH = 7.4): 1.7512048
• Log P: 1.7512054
• Molar Refractivity: 49.9954 cm^3
• Polarizability: 17.985382 Å^3
• Polar Surface Area: 29.1 Å^2