2,5-dichloro-N-(3,5-dichlorophenyl)pyridine-3-carboxamide

• ChemBase ID: 86841
• Molecular Formular: C12H6Cl4N2O
• Molecular Mass: 336.00084
• Monoisotopic Mass: 333.92342354
• SMILES: N(c1cc(cc(c1)Cl)Cl)C(=O)c1cc(cnc1Cl)Cl
• Canonical SMILES: Clc1cc(Cl)cc(c1)NC(=O)c1cc(Cl)cnc1Cl
• InChI: InChI=1S/C12H6Cl4N2O/c13-6-1-7(14)3-9(2-6)18-12(19)10-4-8(15)5-17-11(10)16/h1-5H,(H,18,19)
• InChIKey: MNGWLIWWWKUOOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00833276
• PubChem SID: 162073957
• PubChem CID: 2800429

CALCULATED PROPERTIES

• Acid pKa: 9.584667
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.48378
• LogD (pH = 7.4): 4.481126
• Log P: 4.4838142
• Molar Refractivity: 79.7151 cm^3
• Polarizability: 29.784813 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true