5-bromo-N-(3-methylphenyl)furan-2-carboxamide

• ChemBase ID: 310699
• Molecular Formular: C12H10BrNO2
• Molecular Mass: 280.1173
• Monoisotopic Mass: 278.98949057
• SMILES: c1(C(=O)Nc2cc(ccc2)C)oc(cc1)Br
• Canonical SMILES: Cc1cccc(c1)NC(=O)c1ccc(o1)Br
• InChI: InChI=1S/C12H10BrNO2/c1-8-3-2-4-9(7-8)14-12(15)10-5-6-11(13)16-10/h2-7H,1H3,(H,14,15)
• InChIKey: QFGQKZTXYFTFRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-(3-methylphenyl)furan-2-carboxamide
• IUPAC Traditional name: 5-bromo-N-(3-methylphenyl)furan-2-carboxamide
• Synonyms: 5-bromo-N-(3-methylphenyl)-2-furamide

Database IDs

• CAS Number: 58472-52-9
• MDL Number: MFCD00454489

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1079063
• LogD (pH = 7.4): 3.1078658
• Log P: 3.1079068
• Molar Refractivity: 66.4284 cm^3
• Polarizability: 24.476528 Å^3
• Polar Surface Area: 42.24 Å^2