5-bromo-N-tert-butylfuran-2-carboxamide

• ChemBase ID: 311704
• Molecular Formular: C9H12BrNO2
• Molecular Mass: 246.10108
• Monoisotopic Mass: 245.00514063
• SMILES: c1(C(=O)NC(C)(C)C)oc(cc1)Br
• Canonical SMILES: O=C(c1ccc(o1)Br)NC(C)(C)C
• InChI: InChI=1S/C9H12BrNO2/c1-9(2,3)11-8(12)6-4-5-7(10)13-6/h4-5H,1-3H3,(H,11,12)
• InChIKey: WXIZGHGFAMCKTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-tert-butylfuran-2-carboxamide
• IUPAC Traditional name: 5-bromo-N-tert-butylfuran-2-carboxamide
• Synonyms: 5-bromo-N-(tert-butyl)-2-furamide

Database IDs

• CAS Number: 356562-19-1
• MDL Number: MFCD00625618

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6308765
• LogD (pH = 7.4): 1.6308734
• Log P: 1.6308765
• Molar Refractivity: 53.6344 cm^3
• Polarizability: 20.411222 Å^3
• Polar Surface Area: 42.24 Å^2