6-iodopyridine-3-carbonitrile

• ChemBase ID: 87813
• Molecular Formular: C6H3IN2
• Molecular Mass: 230.00589
• Monoisotopic Mass: 229.93409611
• SMILES: n1cc(ccc1I)C#N
• Canonical SMILES: N#Cc1ccc(nc1)I
• InChI: InChI=1S/C6H3IN2/c7-6-2-1-5(3-8)4-9-6/h1-2,4H
• InChIKey: OSZBCDXCSFPFSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-iodopyridine-3-carbonitrile
• IUPAC Traditional name: 6-iodopyridine-3-carbonitrile
• Synonyms: 5-Cyano-2-iodopyridine; 6-Iodonicotinonitrile 98%

Database IDs

• CAS Number: 289470-22-0
• MDL Number: MFCD08689512
• PubChem SID: 162074853
• PubChem CID: 15765965

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5732017
• LogD (pH = 7.4): 1.5732017
• Log P: 1.5732017
• Molar Refractivity: 42.6933 cm^3
• Polarizability: 16.608452 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145-147°C

Safety Information

• Storage Warning: Irritant/Keep Cold