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

• ChemBase ID: 84403
• Molecular Formular: C7H6Cl2N2O
• Molecular Mass: 205.04134
• Monoisotopic Mass: 203.98571818
• SMILES: n1c(cc(cc1Cl)C(=O)NC)Cl
• Canonical SMILES: CNC(=O)c1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C7H6Cl2N2O/c1-10-7(12)4-2-5(8)11-6(9)3-4/h2-3H,1H3,(H,10,12)
• InChIKey: AZLJPQVNQHOLEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00125186
• PubChem SID: 162071519
• PubChem CID: 2782048

CALCULATED PROPERTIES

• Acid pKa: 13.361147
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4783334
• LogD (pH = 7.4): 1.478333
• Log P: 1.4783335
• Molar Refractivity: 49.6084 cm^3
• Polarizability: 18.110373 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true