N-benzenecarboximidoyl-2-chloropyridine-4-carboxamide

• ChemBase ID: 86777
• Molecular Formular: C13H10ClN3O
• Molecular Mass: 259.691
• Monoisotopic Mass: 259.05123964
• SMILES: N(C(=O)c1cc(ncc1)Cl)C(=N)c1ccccc1
• Canonical SMILES: Clc1nccc(c1)C(=O)NC(=N)c1ccccc1
• InChI: InChI=1S/C13H10ClN3O/c14-11-8-10(6-7-16-11)13(18)17-12(15)9-4-2-1-3-5-9/h1-8H,(H2,15,17,18)
• InChIKey: KHGUXEWBRKFVDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzenecarboximidoyl-2-chloropyridine-4-carboxamide
• IUPAC Traditional name: N-benzenecarboximidoyl-2-chloropyridine-4-carboxamide
• Synonyms: N4-imino(phenyl)methyl-2-chloroisonicotinamide

Database IDs

• MDL Number: MFCD00275181
• PubChem SID: 162073893
• PubChem CID: 2800223

CALCULATED PROPERTIES

• Acid pKa: 10.342599
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2743323
• LogD (pH = 7.4): 2.2852936
• Log P: 2.2858799
• Molar Refractivity: 81.554 cm^3
• Polarizability: 26.356424 Å^3
• Polar Surface Area: 65.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true