6-iodopyridine-2-carboxamide

• ChemBase ID: 807656
• Molecular Formular: C6H5IN2O
• Molecular Mass: 248.02117
• Monoisotopic Mass: 247.94466079
• SMILES: n1c(cccc1I)C(=O)N
• Canonical SMILES: Ic1cccc(n1)C(=O)N
• InChI: InChI=1S/C6H5IN2O/c7-5-3-1-2-4(9-5)6(8)10/h1-3H,(H2,8,10)
• InChIKey: JVBRZWREHAHSEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-iodopyridine-2-carboxamide
• IUPAC Traditional name: 6-iodopyridine-2-carboxamide
• Synonyms: 6-IODO-PYRIDINE-2-CARBOXYLIC ACID AMIDE

Database IDs

• CAS Number: 851102-42-6

CALCULATED PROPERTIES

• Acid pKa: 13.880216
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9535961
• LogD (pH = 7.4): 0.95359623
• Log P: 0.9535961
• Molar Refractivity: 45.6781 cm^3
• Polarizability: 17.72015 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%