2-(3-chlorophenyl)-3-oxopropanenitrile

• ChemBase ID: 123877
• Molecular Formular: C9H6ClNO
• Molecular Mass: 179.60304
• Monoisotopic Mass: 179.0137915
• SMILES: N#CC(c1cc(Cl)ccc1)C=O
• Canonical SMILES: O=CC(c1cccc(c1)Cl)C#N
• InChI: InChI=1S/C9H6ClNO/c10-9-3-1-2-7(4-9)8(5-11)6-12/h1-4,6,8H
• InChIKey: UXUXZDDLLIRHKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenyl)-3-oxopropanenitrile
• IUPAC Traditional name: 2-(3-chlorophenyl)-3-oxopropanenitrile
• Synonyms: 2-(3-chlorophenyl)-3-oxopropanenitrile

Database IDs

• PubChem SID: 162218230
• PubChem CID: 10261691

CALCULATED PROPERTIES

• Acid pKa: 9.890286
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8490326
• LogD (pH = 7.4): 1.8476495
• Log P: 1.8490503
• Molar Refractivity: 46.516 cm^3
• Polarizability: 17.646923 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true