2,5-dichloro-N-(4-chlorophenyl)pyridine-3-carboxamide

• ChemBase ID: 86716
• Molecular Formular: C12H7Cl3N2O
• Molecular Mass: 301.55578
• Monoisotopic Mass: 299.96239589
• SMILES: n1cc(cc(c1Cl)C(=O)Nc1ccc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1)NC(=O)c1cc(Cl)cnc1Cl
• InChI: InChI=1S/C12H7Cl3N2O/c13-7-1-3-9(4-2-7)17-12(18)10-5-8(14)6-16-11(10)15/h1-6H,(H,17,18)
• InChIKey: YCQZTDFSAHGCFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloro-N-(4-chlorophenyl)pyridine-3-carboxamide
• IUPAC Traditional name: 2,5-dichloro-N-(4-chlorophenyl)pyridine-3-carboxamide
• Synonyms: N3-(4-chlorophenyl)-2,5-dichloronicotinamide

Database IDs

• MDL Number: MFCD00221402
• PubChem SID: 162073832
• PubChem CID: 2800025

CALCULATED PROPERTIES

• Acid pKa: 10.650915
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8797665
• LogD (pH = 7.4): 3.8795378
• Log P: 3.8797693
• Molar Refractivity: 74.9103 cm^3
• Polarizability: 27.830767 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true