3-carbamoylpyridin-1-ium iodide

• ChemBase ID: 75223
• Molecular Formular: C6H7IN2O
• Molecular Mass: 250.03705
• Monoisotopic Mass: 249.96031085
• SMILES: [nH+]1cccc(c1)C(=O)N.[I-]
• Canonical SMILES: NC(=O)c1ccc[nH+]c1.[I-]
• InChI: InChI=1S/C6H6N2O.HI/c7-6(9)5-2-1-3-8-4-5;/h1-4H,(H2,7,9);1H
• InChIKey: ITWGXEQHZZFQES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-carbamoylpyridin-1-ium iodide
• IUPAC Traditional name: 3-carbamoylpyridin-1-ium iodide
• Synonyms: Nicotinamide Hydroiodide

Database IDs

• MDL Number: MFCD00072143
• PubChem SID: 162040141
• PubChem CID: 517363

CALCULATED PROPERTIES

• Acid pKa: 13.385762
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.39905858
• LogD (pH = 7.4): -0.39385277
• Log P: -0.3937863
• Molar Refractivity: 34.2382 cm^3
• Polarizability: 12.512666 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true