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

• ChemBase ID: 86672
• Molecular Formular: C13H9Cl2N3O
• Molecular Mass: 294.13606
• Monoisotopic Mass: 293.01226728
• SMILES: N(C(=O)c1cnc(cc1)Cl)C(=N)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=N)NC(=O)c1ccc(nc1)Cl
• InChI: InChI=1S/C13H9Cl2N3O/c14-10-4-1-8(2-5-10)12(16)18-13(19)9-3-6-11(15)17-7-9/h1-7H,(H2,16,18,19)
• InChIKey: RDRGUOSSCKRIHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-(4-chlorobenzenecarboximidoyl)pyridine-3-carboxamide
• IUPAC Traditional name: 6-chloro-N-(4-chlorobenzenecarboximidoyl)pyridine-3-carboxamide
• Synonyms: N3-[(4-chlorophenyl)(imino)methyl]-6-chloronicotinamide

Database IDs

• MDL Number: MFCD00662845
• PubChem SID: 162073788
• PubChem CID: 2799834

CALCULATED PROPERTIES

• Acid pKa: 10.311779
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8835826
• LogD (pH = 7.4): 2.889373
• Log P: 2.8899245
• Molar Refractivity: 86.3588 cm^3
• Polarizability: 28.267937 Å^3
• Polar Surface Area: 65.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true