5-bromo-N-(2-methylpropyl)furan-2-carboxamide

• ChemBase ID: 310611
• Molecular Formular: C9H12BrNO2
• Molecular Mass: 246.10108
• Monoisotopic Mass: 245.00514063
• SMILES: c1(oc(cc1)Br)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1ccc(o1)Br)C
• InChI: InChI=1S/C9H12BrNO2/c1-6(2)5-11-9(12)7-3-4-8(10)13-7/h3-4,6H,5H2,1-2H3,(H,11,12)
• InChIKey: IVIOHBAXQLCSFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-(2-methylpropyl)furan-2-carboxamide
• IUPAC Traditional name: 5-bromo-N-(2-methylpropyl)furan-2-carboxamide
• Synonyms: 5-bromo-N-isobutyl-2-furamide

Database IDs

• CAS Number: 300381-28-6
• MDL Number: MFCD00498023

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8212202
• LogD (pH = 7.4): 1.8212199
• Log P: 1.8212202
• Molar Refractivity: 53.573 cm^3
• Polarizability: 20.411257 Å^3
• Polar Surface Area: 42.24 Å^2