1-ethyl-4-(2-nitroethenyl)benzene

• ChemBase ID: 242270
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: [N+](=O)(/C=C/c1ccc(cc1)CC)[O-]
• Canonical SMILES: CCc1ccc(cc1)/C=C/[N+](=O)[O-]
• InChI: InChI=1S/C10H11NO2/c1-2-9-3-5-10(6-4-9)7-8-11(12)13/h3-8H,2H2,1H3
• InChIKey: IZWSBQRAUOSJFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-(2-nitroethenyl)benzene
• IUPAC Traditional name: 1-ethyl-4-(2-nitroethenyl)benzene
• Synonyms: 1-ethyl-4-(2-nitroethenyl)benzene

Database IDs

• MDL Number: MFCD01317586
• PubChem SID: 164298180
• PubChem CID: 50853072

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.085338
• LogD (pH = 7.4): 3.085338
• Log P: 3.085338
• Molar Refractivity: 51.6905 cm^3
• Polarizability: 19.342657 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.247

Product Information

• Purity: 95%