2-(3-nitrophenyl)-5-{[oxo(phenyl)imino]methyl}furan

• ChemBase ID: 81050
• Molecular Formular: C17H12N2O4
• Molecular Mass: 308.28818
• Monoisotopic Mass: 308.07970687
• SMILES: [N+](=O)(c1cc(ccc1)c1ccc(o1)/C=[N+](/c1ccccc1)\[O-])[O-]
• Canonical SMILES: [O-]/[N+](=C\c1ccc(o1)c1cccc(c1)[N+](=O)[O-])/c1ccccc1
• InChI: InChI=1S/C17H12N2O4/c20-18(14-6-2-1-3-7-14)12-16-9-10-17(23-16)13-5-4-8-15(11-13)19(21)22/h1-12H
• InChIKey: XZWPJRWXBMJBGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-nitrophenyl)-5-{[oxo(phenyl)imino]methyl}furan
• IUPAC Traditional name: 2-(3-nitrophenyl)-5-{[oxo(phenyl)imino]methyl}furan
• Synonyms: {[5-(3-nitrophenyl)-2-furyl]methylidene}(phenyl)ammoniumolate

Database IDs

• MDL Number: MFCD00120076
• PubChem SID: 162068169
• PubChem CID: 5708745

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8307397
• LogD (pH = 7.4): 3.830742
• Log P: 3.830742
• Molar Refractivity: 95.9605 cm^3
• Polarizability: 32.68477 Å^3
• Polar Surface Area: 87.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true