2,6-dichloro-N-(pyridine-4-carboximidoyl)pyridine-4-carboxamide

• ChemBase ID: 82264
• Molecular Formular: C12H8Cl2N4O
• Molecular Mass: 295.12412
• Monoisotopic Mass: 294.00751626
• SMILES: N(C(=O)c1cc(nc(c1)Cl)Cl)C(=N)c1ccncc1
• Canonical SMILES: Clc1nc(Cl)cc(c1)C(=O)NC(=N)c1ccncc1
• InChI: InChI=1S/C12H8Cl2N4O/c13-9-5-8(6-10(14)17-9)12(19)18-11(15)7-1-3-16-4-2-7/h1-6H,(H2,15,18,19)
• InChIKey: XVUZLNMPGGQYBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-N-(pyridine-4-carboximidoyl)pyridine-4-carboxamide
• IUPAC Traditional name: 2,6-dichloro-N-(pyridine-4-carboximidoyl)pyridine-4-carboxamide
• Synonyms: N4-imino(4-pyridyl)methyl-2,6-dichloroisonicotinamide

Database IDs

• MDL Number: MFCD00816934
• PubChem SID: 162069383
• PubChem CID: 2778298

CALCULATED PROPERTIES

• Acid pKa: 9.972541
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8838788
• LogD (pH = 7.4): 1.8912926
• Log P: 1.8924292
• Molar Refractivity: 85.2632 cm^3
• Polarizability: 27.482023 Å^3
• Polar Surface Area: 78.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true