4-chloro-N-(2,4-dichlorophenyl)pyridine-3-carboxamide

• ChemBase ID: 84540
• Molecular Formular: C12H7Cl3N2O
• Molecular Mass: 301.55578
• Monoisotopic Mass: 299.96239589
• SMILES: N(c1ccc(cc1Cl)Cl)C(=O)c1cnccc1Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)NC(=O)c1cnccc1Cl
• InChI: InChI=1S/C12H7Cl3N2O/c13-7-1-2-11(10(15)5-7)17-12(18)8-6-16-4-3-9(8)14/h1-6H,(H,17,18)
• InChIKey: CVNJMJNZTNXERU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-(2,4-dichlorophenyl)pyridine-3-carboxamide
• IUPAC Traditional name: 4-chloro-N-(2,4-dichlorophenyl)pyridine-3-carboxamide
• Synonyms: N3-(2,4-dichlorophenyl)-4-chloronicotinamide

Database IDs

• MDL Number: MFCD00179743
• PubChem SID: 162071656
• PubChem CID: 2782185

CALCULATED PROPERTIES

• Acid pKa: 9.463526
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6588304
• LogD (pH = 7.4): 3.656034
• Log P: 3.6595922
• Molar Refractivity: 73.849 cm^3
• Polarizability: 27.775562 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true