N-(2H-1,3-benzodioxol-5-yl)-5-bromofuran-2-carboxamide

• ChemBase ID: 310705
• Molecular Formular: C12H8BrNO4
• Molecular Mass: 310.10022
• Monoisotopic Mass: 308.96366974
• SMILES: c1(C(=O)Nc2cc3c(OCO3)cc2)oc(cc1)Br
• Canonical SMILES: Brc1ccc(o1)C(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C12H8BrNO4/c13-11-4-3-9(18-11)12(15)14-7-1-2-8-10(5-7)17-6-16-8/h1-5H,6H2,(H,14,15)
• InChIKey: XPCBMCBQSLNOBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-5-bromofuran-2-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-5-bromofuran-2-carboxamide
• Synonyms: N-1,3-benzodioxol-5-yl-5-bromo-2-furamide

Database IDs

• CAS Number: 306766-58-5
• MDL Number: MFCD00441293

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.217716
• LogD (pH = 7.4): 2.2174942
• Log P: 2.2177188
• Molar Refractivity: 67.1541 cm^3
• Polarizability: 25.3558 Å^3
• Polar Surface Area: 60.7 Å^2