2,6-dichloro-N-phenylpyridine-4-carboxamide

• ChemBase ID: 84402
• Molecular Formular: C12H8Cl2N2O
• Molecular Mass: 267.11072
• Monoisotopic Mass: 266.00136825
• SMILES: n1c(cc(cc1Cl)C(=O)Nc1ccccc1)Cl
• Canonical SMILES: Clc1nc(Cl)cc(c1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C12H8Cl2N2O/c13-10-6-8(7-11(14)16-10)12(17)15-9-4-2-1-3-5-9/h1-7H,(H,15,17)
• InChIKey: MZQUDZKXEJCIBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-N-phenylpyridine-4-carboxamide
• IUPAC Traditional name: 2,6-dichloro-N-phenylpyridine-4-carboxamide
• Synonyms: N4-Phenyl-2,6-dichloroisonicotinamide

Database IDs

• MDL Number: MFCD00125185
• PubChem SID: 162071518
• PubChem CID: 2782046

CALCULATED PROPERTIES

• Acid pKa: 11.608037
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4959016
• LogD (pH = 7.4): 3.4958763
• Log P: 3.4959018
• Molar Refractivity: 71.1668 cm^3
• Polarizability: 25.945223 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true