1-(1-bromoethenyl)-4-nitrobenzene

• ChemBase ID: 81877
• Molecular Formular: C8H6BrNO2
• Molecular Mass: 228.04274
• Monoisotopic Mass: 226.95819044
• SMILES: [N+](=O)(c1ccc(cc1)C(=C)Br)[O-]
• Canonical SMILES: BrC(=C)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C8H6BrNO2/c1-6(9)7-2-4-8(5-3-7)10(11)12/h2-5H,1H2
• InChIKey: ZFZQVVWJEJOWQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-bromoethenyl)-4-nitrobenzene
• IUPAC Traditional name: 1-(1-bromoethenyl)-4-nitrobenzene
• Synonyms: 1-(1-bromovinyl)-4-nitrobenzene

Database IDs

• MDL Number: MFCD00219379
• PubChem SID: 162068996
• PubChem CID: 2777879

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.968703
• LogD (pH = 7.4): 2.968703
• Log P: 2.968703
• Molar Refractivity: 50.6032 cm^3
• Polarizability: 18.514614 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true