5-iodopyridine-2-carbonitrile

• ChemBase ID: 64360
• Molecular Formular: C6H3IN2
• Molecular Mass: 230.00589
• Monoisotopic Mass: 229.93409611
• SMILES: N#Cc1ncc(I)cc1
• Canonical SMILES: N#Cc1ccc(cn1)I
• InChI: InChI=1S/C6H3IN2/c7-5-1-2-6(3-8)9-4-5/h1-2,4H
• InChIKey: JMFSIRGELWNSRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodopyridine-2-carbonitrile
• IUPAC Traditional name: 5-iodopyridine-2-carbonitrile
• Synonyms: 2-Cyano-5-iodopyridine

Database IDs

• CAS Number: 41960-47-8
• MDL Number: MFCD10699132
• PubChem SID: 162030099
• PubChem CID: 37818397

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9264641
• LogD (pH = 7.4): 1.9264643
• Log P: 1.9264644
• Molar Refractivity: 42.6132 cm^3
• Polarizability: 16.538956 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%