N-(4-acetylphenyl)-5-bromofuran-2-carboxamide

• ChemBase ID: 27521
• Molecular Formular: C13H10BrNO3
• Molecular Mass: 308.1274
• Monoisotopic Mass: 306.98440519
• SMILES: c1(C(=O)Nc2ccc(C(=O)C)cc2)oc(cc1)Br
• Canonical SMILES: O=C(c1ccc(o1)Br)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C13H10BrNO3/c1-8(16)9-2-4-10(5-3-9)15-13(17)11-6-7-12(14)18-11/h2-7H,1H3,(H,15,17)
• InChIKey: SUAJRSJQVUOCRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-acetylphenyl)-5-bromofuran-2-carboxamide
• IUPAC Traditional name: N-(4-acetylphenyl)-5-bromofuran-2-carboxamide
• Synonyms: N-(4-Acetylphenyl)-5-bromo-2-furamide

Database IDs

• MDL Number: MFCD00439037
• PubChem SID: 160990828
• PubChem CID: 773572

CALCULATED PROPERTIES

• Acid pKa: 9.783421
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1521115
• LogD (pH = 7.4): 2.15043
• Log P: 2.152133
• Molar Refractivity: 71.79 cm^3
• Polarizability: 26.503218 Å^3
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false