5-bromo-N-(prop-2-en-1-yl)furan-2-carboxamide

• ChemBase ID: 311941
• Molecular Formular: C8H8BrNO2
• Molecular Mass: 230.05862
• Monoisotopic Mass: 228.9738405
• SMILES: c1(oc(cc1)Br)C(=O)NCC=C
• Canonical SMILES: Brc1ccc(o1)C(=O)NCC=C
• InChI: InChI=1S/C8H8BrNO2/c1-2-5-10-8(11)6-3-4-7(9)12-6/h2-4H,1,5H2,(H,10,11)
• InChIKey: YCYWEEWJVDCIJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-(prop-2-en-1-yl)furan-2-carboxamide
• IUPAC Traditional name: 5-bromo-N-(prop-2-en-1-yl)furan-2-carboxamide
• Synonyms: N-allyl-5-bromo-2-furamide

Database IDs

• CAS Number: 457938-24-8
• MDL Number: MFCD01408993

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3081667
• LogD (pH = 7.4): 1.3081665
• Log P: 1.3081667
• Molar Refractivity: 48.9915 cm^3
• Polarizability: 18.356163 Å^3
• Polar Surface Area: 42.24 Å^2