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

• ChemBase ID: 86661
• Molecular Formular: C12H8Cl2N2O
• Molecular Mass: 267.11072
• Monoisotopic Mass: 266.00136825
• SMILES: N(c1ccc(cc1)Cl)C(=O)c1cnc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)NC(=O)c1ccc(nc1)Cl
• InChI: InChI=1S/C12H8Cl2N2O/c13-9-2-4-10(5-3-9)16-12(17)8-1-6-11(14)15-7-8/h1-7H,(H,16,17)
• InChIKey: ZDKRADGNGVIHQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-(4-chlorophenyl)pyridine-3-carboxamide
• IUPAC Traditional name: 6-chloro-N-(4-chlorophenyl)pyridine-3-carboxamide
• Synonyms: N3-(4-chlorophenyl)-6-chloronicotinamide

Database IDs

• MDL Number: MFCD00114845
• PubChem SID: 162073777
• PubChem CID: 2799768

CALCULATED PROPERTIES

• Acid pKa: 11.2315235
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2757235
• LogD (pH = 7.4): 3.2756639
• Log P: 3.2757246
• Molar Refractivity: 70.1055 cm^3
• Polarizability: 25.874384 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true