2-chloro-N-(4-chlorophenyl)pyridine-3-carboxamide

• ChemBase ID: 82492
• Molecular Formular: C12H8Cl2N2O
• Molecular Mass: 267.11072
• Monoisotopic Mass: 266.00136825
• SMILES: N(c1ccc(cc1)Cl)C(=O)c1c(nccc1)Cl
• Canonical SMILES: Clc1ccc(cc1)NC(=O)c1cccnc1Cl
• InChI: InChI=1S/C12H8Cl2N2O/c13-8-3-5-9(6-4-8)16-12(17)10-2-1-7-15-11(10)14/h1-7H,(H,16,17)
• InChIKey: FBUKKWOCTWFCGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(4-chlorophenyl)pyridine-3-carboxamide
• IUPAC Traditional name: 2-chloro-N-(4-chlorophenyl)pyridine-3-carboxamide
• Synonyms: 2-chloro-N-(4-chlorophenyl)nicotinamide

Database IDs

• MDL Number: MFCD01359421
• PubChem SID: 162069611
• PubChem CID: 587906

CALCULATED PROPERTIES

• Acid pKa: 10.794791
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2757215
• LogD (pH = 7.4): 3.2755585
• Log P: 3.2757246
• Molar Refractivity: 70.1055 cm^3
• Polarizability: 25.887497 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true