(2E)-3-(4-nitrophenyl)prop-2-enenitrile

• ChemBase ID: 175153
• Molecular Formular: C9H6N2O2
• Molecular Mass: 174.15614
• Monoisotopic Mass: 174.04292744
• SMILES: c1cc(ccc1/C=C/C#N)[N+](=O)[O-]
• Canonical SMILES: N#C/C=C/c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C9H6N2O2/c10-7-1-2-8-3-5-9(6-4-8)11(12)13/h1-6H/b2-1+
• InChIKey: HLFGEWUHBJJYKR-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-nitrophenyl)prop-2-enenitrile
• IUPAC Traditional name: (2E)-3-(4-nitrophenyl)prop-2-enenitrile
• Synonyms: (2E)-3-(4-Nitrophenyl)-2-propenenitrile; (E)-β-(p-Nitrophenyl)acrylonitrile; E-(2-(4-Nitrophenyl)ethenyl)benzonitrile; 4-Nitro-trans-cinnamonitrile

Database IDs

• CAS Number: 29246-70-6
• PubChem SID: 164231063
• PubChem CID: 6176061

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.300686
• LogD (pH = 7.4): 2.300686
• Log P: 2.300686
• Molar Refractivity: 49.3639 cm^3
• Polarizability: 17.397089 Å^3
• Polar Surface Area: 69.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Light Yellowish Solid