2-(furan-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enamide

• ChemBase ID: 127503
• Molecular Formular: C11H8N2O5
• Molecular Mass: 248.19162
• Monoisotopic Mass: 248.04332137
• SMILES: O=[N+]([O-])c1oc(/C=C(/c2occc2)\C(=O)N)cc1
• Canonical SMILES: NC(=O)/C(=C\c1ccc(o1)[N+](=O)[O-])/c1ccco1
• InChI: InChI=1S/C11H8N2O5/c12-11(14)8(9-2-1-5-17-9)6-7-3-4-10(18-7)13(15)16/h1-6H,(H2,12,14)
• InChIKey: LYAHJFZLDZDIOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enamide
• IUPAC Traditional name: 2-(furan-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enamide
• Synonyms: Tofuron; Alpha-2-furyl-5-nitro-2-furanacrylamide; 2-(2-Furyl)-3-(5-nitro-2-furyl)acrylic acid amide; a-(Furyl)-b-(5-nitro-2-furyl)acrylic amide; trans-2-(2-Furyl)-3-(5-nitro-2-furyl)acrylamide; 2-(2-furyl)-3-(5-nitro-2-furyl) acrylamide; 2-Furanacetamide, alpha-((5-nitro-2-furanyl)methylene)-,; Furylfuramide

Database IDs

• CAS Number: 3688-53-7
• PubChem SID: 162221822
• PubChem CID: 5280707
• CHEBI ID: 15660
• CHEMBL: 259747
• Chemspider ID: 4444292
• KEGG ID: D02528
• Unique Ingredient Identifier: 054NR2135Y
• Wikipedia Title: Furylfuramide

CALCULATED PROPERTIES

• Acid pKa: 14.055634
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1469978
• LogD (pH = 7.4): 1.147
• Log P: 1.147
• Molar Refractivity: 60.694 cm^3
• Polarizability: 22.329363 Å^3
• Polar Surface Area: 115.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true