3-(2-iodophenyl)-3-oxopropanenitrile

• ChemBase ID: 812856
• Molecular Formular: C9H6INO
• Molecular Mass: 271.05451
• Monoisotopic Mass: 270.94941182
• SMILES: C(C#N)C(=O)c1c(cccc1)I
• Canonical SMILES: N#CCC(=O)c1ccccc1I
• InChI: InChI=1S/C9H6INO/c10-8-4-2-1-3-7(8)9(12)5-6-11/h1-4H,5H2
• InChIKey: PFKFSGXOWIECNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-iodophenyl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(2-iodophenyl)-3-oxopropanenitrile
• Synonyms: 2-IODOBENZOYLACETONITRILE

Database IDs

• CAS Number: 158387-19-0

CALCULATED PROPERTIES

• Acid pKa: 8.366319
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4094253
• LogD (pH = 7.4): 2.3654954
• Log P: 2.410015
• Molar Refractivity: 55.1467 cm^3
• Polarizability: 20.957523 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%