2-chloro-N-(3-methylbenzenecarboximidoyl)pyridine-4-carboxamide

• ChemBase ID: 86779
• Molecular Formular: C14H12ClN3O
• Molecular Mass: 273.71758
• Monoisotopic Mass: 273.0668897
• SMILES: N(C(=N)c1cccc(c1)C)C(=O)c1cc(ncc1)Cl
• Canonical SMILES: Cc1cccc(c1)C(=N)NC(=O)c1ccnc(c1)Cl
• InChI: InChI=1S/C14H12ClN3O/c1-9-3-2-4-10(7-9)13(16)18-14(19)11-5-6-17-12(15)8-11/h2-8H,1H3,(H2,16,18,19)
• InChIKey: QHEHNMYRHHIHIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3-methylbenzenecarboximidoyl)pyridine-4-carboxamide
• IUPAC Traditional name: 2-chloro-N-(3-methylbenzenecarboximidoyl)pyridine-4-carboxamide
• Synonyms: N4-imino(3-methylphenyl)methyl-2-chloroisonicotinamide

Database IDs

• MDL Number: MFCD00275183
• PubChem SID: 162073895
• PubChem CID: 2800228

CALCULATED PROPERTIES

• Acid pKa: 13.132122
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7849596
• LogD (pH = 7.4): 2.7991168
• Log P: 2.7993011
• Molar Refractivity: 86.5952 cm^3
• Polarizability: 28.11741 Å^3
• Polar Surface Area: 65.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true