4-[(E)-2-nitroethenyl]benzonitrile

• ChemBase ID: 180465
• Molecular Formular: C9H6N2O2
• Molecular Mass: 174.15614
• Monoisotopic Mass: 174.04292744
• SMILES: C(#N)c1ccc(cc1)/C=C/[N+](=O)[O-]
• Canonical SMILES: N#Cc1ccc(cc1)/C=C/[N+](=O)[O-]
• InChI: InChI=1S/C9H6N2O2/c10-7-9-3-1-8(2-4-9)5-6-11(12)13/h1-6H/b6-5+
• InChIKey: CVWPMONBGNBYCJ-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(E)-2-nitroethenyl]benzonitrile
• IUPAC Traditional name: 4-[(E)-2-nitroethenyl]benzonitrile
• Synonyms: trans-4-(2-Nitroethenyl)benzonitrile

Database IDs

• CAS Number: 5153-73-1
• PubChem SID: 164236375
• PubChem CID: 819894

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9834442
• LogD (pH = 7.4): 1.9834442
• Log P: 1.9834442
• Molar Refractivity: 47.7699 cm^3
• Polarizability: 17.581673 Å^3
• Polar Surface Area: 69.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true