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

• ChemBase ID: 86769
• Molecular Formular: C13H7Cl4N3O
• Molecular Mass: 363.02618
• Monoisotopic Mass: 360.93432258
• SMILES: N(C(=O)c1cc(cnc1Cl)Cl)C(=N)c1cc(cc(c1)Cl)Cl
• Canonical SMILES: Clc1cc(Cl)cc(c1)C(=N)NC(=O)c1cc(Cl)cnc1Cl
• InChI: InChI=1S/C13H7Cl4N3O/c14-7-1-6(2-8(15)3-7)12(18)20-13(21)10-4-9(16)5-19-11(10)17/h1-5H,(H2,18,20,21)
• InChIKey: ZCMHVSWFXPWMDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00275119
• PubChem SID: 162073885
• PubChem CID: 2800171

CALCULATED PROPERTIES

• Acid pKa: 9.038128
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.0971913
• LogD (pH = 7.4): 4.089264
• Log P: 4.098014
• Molar Refractivity: 95.9684 cm^3
• Polarizability: 32.179665 Å^3
• Polar Surface Area: 65.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true