N-benzenecarboximidoyl-2,5-dichloropyridine-3-carboxamide

• ChemBase ID: 86767
• Molecular Formular: C13H9Cl2N3O
• Molecular Mass: 294.13606
• Monoisotopic Mass: 293.01226728
• SMILES: N(C(=O)c1cc(cnc1Cl)Cl)C(=N)c1ccccc1
• Canonical SMILES: Clc1cnc(c(c1)C(=O)NC(=N)c1ccccc1)Cl
• InChI: InChI=1S/C13H9Cl2N3O/c14-9-6-10(11(15)17-7-9)13(19)18-12(16)8-4-2-1-3-5-8/h1-7H,(H2,16,18,19)
• InChIKey: XAECNTXABOJLLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzenecarboximidoyl-2,5-dichloropyridine-3-carboxamide
• IUPAC Traditional name: N-benzenecarboximidoyl-2,5-dichloropyridine-3-carboxamide
• Synonyms: N3-imino(phenyl)methyl-2,5-dichloronicotinamide

Database IDs

• MDL Number: MFCD00275117
• PubChem SID: 162073883
• PubChem CID: 2800166

CALCULATED PROPERTIES

• Acid pKa: 9.071221
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8849719
• LogD (pH = 7.4): 2.8817563
• Log P: 2.8899245
• Molar Refractivity: 86.3588 cm^3
• Polarizability: 28.297674 Å^3
• Polar Surface Area: 65.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true