1,5-bis(5-nitrofuran-2-yl)penta-1,4-dien-3-one

• ChemBase ID: 81852
• Molecular Formular: C13H8N2O7
• Molecular Mass: 304.21182
• Monoisotopic Mass: 304.03315061
• SMILES: [N+](=O)(c1ccc(o1)/C=C/C(=O)/C=C/c1ccc(o1)[N+](=O)[O-])[O-]
• Canonical SMILES: O=C(/C=C/c1ccc(o1)[N+](=O)[O-])/C=C/c1ccc(o1)[N+](=O)[O-]
• InChI: InChI=1S/C13H8N2O7/c16-9(1-3-10-5-7-12(21-10)14(17)18)2-4-11-6-8-13(22-11)15(19)20/h1-8H
• InChIKey: LUWVSMYASMXSJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-bis(5-nitrofuran-2-yl)penta-1,4-dien-3-one
• IUPAC Traditional name: 1,5-bis(5-nitrofuran-2-yl)penta-1,4-dien-3-one
• Synonyms: 1,5-di(5-nitro-2-furyl)penta-1,4-dien-3-one

Database IDs

• MDL Number: MFCD00086805
• PubChem SID: 162068971
• PubChem CID: 5708872

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0041873
• LogD (pH = 7.4): 3.0041873
• Log P: 3.0041873
• Molar Refractivity: 74.965 cm^3
• Polarizability: 26.606417 Å^3
• Polar Surface Area: 134.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true