4-iodo-3-nitrobenzonitrile

• ChemBase ID: 291935
• Molecular Formular: C7H3IN2O2
• Molecular Mass: 274.01539
• Monoisotopic Mass: 273.92392535
• SMILES: [O-][N+](=O)c1c(I)ccc(c1)C#N
• Canonical SMILES: N#Cc1ccc(c(c1)[N+](=O)[O-])I
• InChI: InChI=1S/C7H3IN2O2/c8-6-2-1-5(4-9)3-7(6)10(11)12/h1-3H
• InChIKey: PZAMZPVQVFOYHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-3-nitrobenzonitrile
• IUPAC Traditional name: 4-iodo-3-nitrobenzonitrile
• Synonyms: 4-Iodo-3-nitrobenzonitrile

Database IDs

• CAS Number: 101420-79-5
• PubChem SID: 180677466
• PubChem CID: 17838683

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6982706
• LogD (pH = 7.4): 2.6982706
• Log P: 2.6982706
• Molar Refractivity: 51.4626 cm^3
• Polarizability: 19.450232 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%