1-methyl-3-[(E)-2-nitroethenyl]benzene

• ChemBase ID: 264083
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: [N+](=O)(/C=C/c1cc(ccc1)C)[O-]
• Canonical SMILES: [O-][N+](=O)/C=C/c1cccc(c1)C
• InChI: InChI=1S/C9H9NO2/c1-8-3-2-4-9(7-8)5-6-10(11)12/h2-7H,1H3/b6-5+
• InChIKey: YYYVODQGPSIUNS-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-[(E)-2-nitroethenyl]benzene
• IUPAC Traditional name: 1-methyl-3-[(E)-2-nitroethenyl]benzene
• Synonyms: 1-methyl-3-[(E)-2-nitroethenyl]benzene

Database IDs

• MDL Number: MFCD01317572
• PubChem SID: 164319993
• PubChem CID: 12623346

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6407695
• LogD (pH = 7.4): 2.6407695
• Log P: 2.6407695
• Molar Refractivity: 47.0895 cm^3
• Polarizability: 17.50302 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.718

Product Information

• Purity: 95%