1-nitro-3-{[oxo(phenyl)imino]methyl}benzene

• ChemBase ID: 81070
• Molecular Formular: C13H10N2O3
• Molecular Mass: 242.2301
• Monoisotopic Mass: 242.06914219
• SMILES: [N+](=O)(c1cccc(c1)/C=[N+](/c1ccccc1)\[O-])[O-]
• Canonical SMILES: [O-]/[N+](=C\c1cccc(c1)[N+](=O)[O-])/c1ccccc1
• InChI: InChI=1S/C13H10N2O3/c16-14(12-6-2-1-3-7-12)10-11-5-4-8-13(9-11)15(17)18/h1-10H
• InChIKey: MVRJCWHZAFUMPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitro-3-{[oxo(phenyl)imino]methyl}benzene
• IUPAC Traditional name: 1-nitro-3-{[oxo(phenyl)imino]methyl}benzene
• Synonyms: [(3-nitrophenyl)methylene](phenyl)ammoniumolate

Database IDs

• MDL Number: MFCD00233574
• PubChem SID: 162068189
• PubChem CID: 5368318

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.203128
• LogD (pH = 7.4): 3.203267
• Log P: 3.2032688
• Molar Refractivity: 78.5559 cm^3
• Polarizability: 24.873251 Å^3
• Polar Surface Area: 74.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true