6-chloro-N-(3,5-dichlorobenzenecarboximidoyl)pyridine-3-carboxamide

• ChemBase ID: 86673
• Molecular Formular: C13H8Cl3N3O
• Molecular Mass: 328.58112
• Monoisotopic Mass: 326.97329493
• SMILES: N(C(=N)c1cc(cc(c1)Cl)Cl)C(=O)c1cnc(cc1)Cl
• Canonical SMILES: Clc1ccc(cn1)C(=O)NC(=N)c1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C13H8Cl3N3O/c14-9-3-8(4-10(15)5-9)12(17)19-13(20)7-1-2-11(16)18-6-7/h1-6H,(H2,17,19,20)
• InChIKey: ASXDVCAWEVXENM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-(3,5-dichlorobenzenecarboximidoyl)pyridine-3-carboxamide
• IUPAC Traditional name: 6-chloro-N-(3,5-dichlorobenzenecarboximidoyl)pyridine-3-carboxamide
• Synonyms: N3-[(3,5-dichlorophenyl)(imino)methyl]-6-chloronicotinamide

Database IDs

• MDL Number: MFCD00662847
• PubChem SID: 162073789
• PubChem CID: 2799838

CALCULATED PROPERTIES

• Acid pKa: 12.585198
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.492607
• LogD (pH = 7.4): 3.4939494
• Log P: 3.4939692
• Molar Refractivity: 91.1636 cm^3
• Polarizability: 30.204271 Å^3
• Polar Surface Area: 65.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true