6-chloro-N-phenylpyridine-3-carboxamide

• ChemBase ID: 86660
• Molecular Formular: C12H9ClN2O
• Molecular Mass: 232.66566
• Monoisotopic Mass: 232.0403406
• SMILES: N(c1ccccc1)C(=O)c1cnc(cc1)Cl
• Canonical SMILES: Clc1ccc(cn1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C12H9ClN2O/c13-11-7-6-9(8-14-11)12(16)15-10-4-2-1-3-5-10/h1-8H,(H,15,16)
• InChIKey: DFFRJEHSYRUIAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-phenylpyridine-3-carboxamide
• IUPAC Traditional name: 6-chloro-N-phenylpyridine-3-carboxamide
• Synonyms: N3-Phenyl-6-chloronicotinamide

Database IDs

• MDL Number: MFCD00114844
• PubChem SID: 162073776
• PubChem CID: 5213538

CALCULATED PROPERTIES

• Acid pKa: 11.65435
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6716793
• LogD (pH = 7.4): 2.671657
• Log P: 2.67168
• Molar Refractivity: 65.3007 cm^3
• Polarizability: 23.976112 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true