5-bromo-N-(4-methoxyphenyl)furan-2-carboxamide

• ChemBase ID: 310696
• Molecular Formular: C12H10BrNO3
• Molecular Mass: 296.1167
• Monoisotopic Mass: 294.98440519
• SMILES: c1(C(=O)Nc2ccc(cc2)OC)oc(cc1)Br
• Canonical SMILES: COc1ccc(cc1)NC(=O)c1ccc(o1)Br
• InChI: InChI=1S/C12H10BrNO3/c1-16-9-4-2-8(3-5-9)14-12(15)10-6-7-11(13)17-10/h2-7H,1H3,(H,14,15)
• InChIKey: MMCCNWDRAXHBEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-(4-methoxyphenyl)furan-2-carboxamide
• IUPAC Traditional name: 5-bromo-N-(4-methoxyphenyl)furan-2-carboxamide
• Synonyms: 5-bromo-N-(4-methoxyphenyl)-2-furamide

Database IDs

• CAS Number: 31136-81-9
• MDL Number: MFCD00438954

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4368129
• LogD (pH = 7.4): 2.436722
• Log P: 2.436814
• Molar Refractivity: 67.8504 cm^3
• Polarizability: 25.293728 Å^3
• Polar Surface Area: 51.47 Å^2