2-iodopyridine-3-carbonitrile

• ChemBase ID: 87678
• Molecular Formular: C6H3IN2
• Molecular Mass: 230.00589
• Monoisotopic Mass: 229.93409611
• SMILES: n1c(c(ccc1)C#N)I
• Canonical SMILES: N#Cc1cccnc1I
• InChI: InChI=1S/C6H3IN2/c7-6-5(4-8)2-1-3-9-6/h1-3H
• InChIKey: DWOZARUWGMZCHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodopyridine-3-carbonitrile
• IUPAC Traditional name: 2-iodopyridine-3-carbonitrile
• Synonyms: 2-Iodopyridine-3-carbonitrile; 2-Iodonicotinonitrile 98%

Database IDs

• CAS Number: 490039-73-1
• MDL Number: MFCD08436053
• PubChem SID: 162074718
• PubChem CID: 11806453

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: 16.614588 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187-189°C

Safety Information

• Storage Warning: Irritant/Keep Cold