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

• ChemBase ID: 86768
• Molecular Formular: C14H11Cl2N3O
• Molecular Mass: 308.16264
• Monoisotopic Mass: 307.02791735
• SMILES: N(C(=O)c1cc(cnc1Cl)Cl)C(=N)c1cccc(c1)C
• Canonical SMILES: Cc1cccc(c1)C(=N)NC(=O)c1cc(Cl)cnc1Cl
• InChI: InChI=1S/C14H11Cl2N3O/c1-8-3-2-4-9(5-8)13(17)19-14(20)11-6-10(15)7-18-12(11)16/h2-7H,1H3,(H2,17,19,20)
• InChIKey: KKJZKWGGIMEXPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloro-N-(3-methylbenzenecarboximidoyl)pyridine-3-carboxamide
• IUPAC Traditional name: 2,5-dichloro-N-(3-methylbenzenecarboximidoyl)pyridine-3-carboxamide
• Synonyms: N3-imino(3-methylphenyl)methyl-2,5-dichloronicotinamide

Database IDs

• MDL Number: MFCD00275118
• PubChem SID: 162073884
• PubChem CID: 2800169

CALCULATED PROPERTIES

• Acid pKa: 9.074163
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3972063
• LogD (pH = 7.4): 3.3952167
• Log P: 3.4033458
• Molar Refractivity: 91.4 cm^3
• Polarizability: 30.054321 Å^3
• Polar Surface Area: 65.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true