1-[(E)-2-(2-bromophenyl)ethenyl]-4-methoxy-2-nitrobenzene

• ChemBase ID: 162911
• Molecular Formular: C15H12BrNO3
• Molecular Mass: 334.16468
• Monoisotopic Mass: 333.00005525
• SMILES: c1c(ccc(c1[N+](=O)[O-])/C=C/c1c(cccc1)Br)OC
• Canonical SMILES: COc1ccc(c(c1)[N+](=O)[O-])/C=C/c1ccccc1Br
• InChI: InChI=1S/C15H12BrNO3/c1-20-13-9-8-12(15(10-13)17(18)19)7-6-11-4-2-3-5-14(11)16/h2-10H,1H3/b7-6+
• InChIKey: BKVTVHCAKMKBTR-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(E)-2-(2-bromophenyl)ethenyl]-4-methoxy-2-nitrobenzene
• IUPAC Traditional name: 1-[(E)-2-(2-bromophenyl)ethenyl]-4-methoxy-2-nitrobenzene
• Synonyms: (E)-1-[2-(2-Bromophenyl)ethenyl]-4-methoxy-2-nitro-benzene; (E)-2-Bromo-2'-nitro-4'-methoxystilbene

Database IDs

• PubChem SID: 162257046
• PubChem CID: 10688120

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.8641524
• LogD (pH = 7.4): 4.8641524
• Log P: 4.8641524
• Molar Refractivity: 82.9235 cm^3
• Polarizability: 30.656435 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - B686240

Byproduct of Carbamazepine metabolite production