2-chloro-6-(2,4-dichlorophenyl)pyridine-3-carbonitrile

• ChemBase ID: 76069
• Molecular Formular: C12H5Cl3N2
• Molecular Mass: 283.5405
• Monoisotopic Mass: 281.95183121
• SMILES: n1c(c(ccc1c1ccc(cc1Cl)Cl)C#N)Cl
• Canonical SMILES: N#Cc1ccc(nc1Cl)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C12H5Cl3N2/c13-8-2-3-9(10(14)5-8)11-4-1-7(6-16)12(15)17-11/h1-5H
• InChIKey: KAMITLQYGOMUFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(2,4-dichlorophenyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-chloro-6-(2,4-dichlorophenyl)pyridine-3-carbonitrile
• Synonyms: 2-Chloro-6-(2,4-dichlorophenyl)nicotinonitrile

Database IDs

• MDL Number: MFCD09027895
• PubChem SID: 162040987
• PubChem CID: 16740621

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.6770563
• LogD (pH = 7.4): 4.6770563
• Log P: 4.6770563
• Molar Refractivity: 69.8626 cm^3
• Polarizability: 27.91788 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic