2-[(E)-2-bromoethenyl]-5-nitrofuran

• ChemBase ID: 252698
• Molecular Formular: C6H4BrNO3
• Molecular Mass: 218.00486
• Monoisotopic Mass: 216.93745499
• SMILES: c1([N+](=O)[O-])oc(cc1)/C=C/Br
• Canonical SMILES: [O-][N+](=O)c1ccc(o1)/C=C/Br
• InChI: InChI=1S/C6H4BrNO3/c7-4-3-5-1-2-6(11-5)8(9)10/h1-4H/b4-3+
• InChIKey: DWHDJUJHFAUWFM-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(E)-2-bromoethenyl]-5-nitrofuran
• IUPAC Traditional name: 2-[(E)-2-bromoethenyl]-5-nitrofuran
• Synonyms: 2-[2-bromovinyl]-5-nitrofuran

Database IDs

• MDL Number: MFCD00098944
• PubChem SID: 164308608
• PubChem CID: 6382691

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2813752
• LogD (pH = 7.4): 2.2813752
• Log P: 2.2813752
• Molar Refractivity: 42.3328 cm^3
• Polarizability: 15.660497 Å^3
• Polar Surface Area: 58.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.128

Product Information

• Purity: 95%