4-iodo-N-methylpyridine-3-carboxamide

• ChemBase ID: 108474
• Molecular Formular: C7H7IN2O
• Molecular Mass: 262.04775
• Monoisotopic Mass: 261.96031085
• SMILES: CNC(=O)c1cnccc1I
• Canonical SMILES: CNC(=O)c1cnccc1I
• InChI: InChI=1S/C7H7IN2O/c1-9-7(11)5-4-10-3-2-6(5)8/h2-4H,1H3,(H,9,11)
• InChIKey: WQXPBSBAXNLHHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-N-methylpyridine-3-carboxamide
• IUPAC Traditional name: 4-iodo-N-methylpyridine-3-carboxamide
• Synonyms: N-METHYLNICOTINAMIDE IODIDE

Database IDs

• PubChem SID: 162106161
• PubChem CID: 25021960

CALCULATED PROPERTIES

• Acid pKa: 12.464483
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.75836056
• LogD (pH = 7.4): 0.75882494
• Log P: 0.75883424
• Molar Refractivity: 51.2387 cm^3
• Polarizability: 19.426092 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05207482

MP Biomedicals Rare Chemical collection