2-(2-bromoprop-1-en-1-yl)-5-nitrofuran

• ChemBase ID: 83304
• Molecular Formular: C7H6BrNO3
• Molecular Mass: 232.03144
• Monoisotopic Mass: 230.95310506
• SMILES: [N+](=O)(c1ccc(o1)/C=C(/Br)\C)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(o1)/C=C(/Br)\C
• InChI: InChI=1S/C7H6BrNO3/c1-5(8)4-6-2-3-7(12-6)9(10)11/h2-4H,1H3
• InChIKey: HZLSBQZGGWHNLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromoprop-1-en-1-yl)-5-nitrofuran
• IUPAC Traditional name: 2-(2-bromoprop-1-en-1-yl)-5-nitrofuran
• Synonyms: 2-(2-bromoprop-1-enyl)-5-nitrofuran

Database IDs

• MDL Number: MFCD00099043
• PubChem SID: 162070423
• PubChem CID: 21160136

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3537145
• LogD (pH = 7.4): 2.3537145
• Log P: 2.3537145
• Molar Refractivity: 48.1519 cm^3
• Polarizability: 17.440182 Å^3
• Polar Surface Area: 58.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true