2-(3-chlorophenyl)-3-oxo-3-(pyridin-3-yl)propanenitrile

• ChemBase ID: 164541
• Molecular Formular: C14H9ClN2O
• Molecular Mass: 256.68706
• Monoisotopic Mass: 256.0403406
• SMILES: c1cncc(c1)C(=O)C(c1cccc(c1)Cl)C#N
• Canonical SMILES: N#CC(C(=O)c1cccnc1)c1cccc(c1)Cl
• InChI: InChI=1S/C14H9ClN2O/c15-12-5-1-3-10(7-12)13(8-16)14(18)11-4-2-6-17-9-11/h1-7,9,13H
• InChIKey: NKCUVXMEZYNGKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenyl)-3-oxo-3-(pyridin-3-yl)propanenitrile
• IUPAC Traditional name: 2-(3-chlorophenyl)-3-oxo-3-(pyridin-3-yl)propanenitrile
• Synonyms: α-(3-Chlorophenyl)-β-oxo-3-pyridinepropanenitrile; 2-(3-Chlorophenyl)-2-cyano-1-(3-pyridinyl)-1-ethanone

Database IDs

• CAS Number: 114444-10-9
• PubChem SID: 162258676
• PubChem CID: 43333952

CALCULATED PROPERTIES

• Acid pKa: 9.658518
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5438454
• LogD (pH = 7.4): 2.5418413
• Log P: 2.544233
• Molar Refractivity: 69.1016 cm^3
• Polarizability: 26.306875 Å^3
• Polar Surface Area: 53.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Yellow Solid
• Melting Point: 177-178°C