3-methoxy-4-{[2-(5-nitrofuran-2-yl)ethenyl]oxy}benzaldehyde

• ChemBase ID: 83290
• Molecular Formular: C14H11NO6
• Molecular Mass: 289.24024
• Monoisotopic Mass: 289.05863708
• SMILES: [N+](=O)(c1ccc(o1)/C=C/Oc1ccc(cc1OC)C=O)[O-]
• Canonical SMILES: COc1cc(C=O)ccc1O/C=C/c1ccc(o1)[N+](=O)[O-]
• InChI: InChI=1S/C14H11NO6/c1-19-13-8-10(9-16)2-4-12(13)20-7-6-11-3-5-14(21-11)15(17)18/h2-9H,1H3
• InChIKey: SOGWACSPDWWJSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-{[2-(5-nitrofuran-2-yl)ethenyl]oxy}benzaldehyde
• IUPAC Traditional name: 3-methoxy-4-{[2-(5-nitrofuran-2-yl)ethenyl]oxy}benzaldehyde
• Synonyms: 3-methoxy-4-{[2-(5-nitro-2-furyl)vinyl]oxy}benzaldehyde

Database IDs

• MDL Number: MFCD00098947
• PubChem SID: 162070409
• PubChem CID: 5709146

CALCULATED PROPERTIES

• Log P: 2.567741
• Molar Refractivity: 73.998 cm^3
• Polarizability: 27.369368 Å^3
• Polar Surface Area: 94.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.567741
• LogD (pH = 7.4): 2.567741