2-nitro-5-{[oxo(phenyl)imino]methyl}thiophene

• ChemBase ID: 81049
• Molecular Formular: C11H8N2O3S
• Molecular Mass: 248.25782
• Monoisotopic Mass: 248.02556313
• SMILES: [N+](=O)(c1ccc(s1)/C=[N+](/c1ccccc1)\[O-])[O-]
• Canonical SMILES: [O-]/[N+](=C\c1ccc(s1)[N+](=O)[O-])/c1ccccc1
• InChI: InChI=1S/C11H8N2O3S/c14-12(9-4-2-1-3-5-9)8-10-6-7-11(17-10)13(15)16/h1-8H
• InChIKey: VVYSQCRELNPVFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro-5-{[oxo(phenyl)imino]methyl}thiophene
• IUPAC Traditional name: 2-nitro-5-{[oxo(phenyl)imino]methyl}thiophene
• Synonyms: [(5-nitro-2-thienyl)methylidene](phenyl)ammoniumolate

Database IDs

• MDL Number: MFCD00120075
• PubChem SID: 162068168
• PubChem CID: 5708744

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2821379
• LogD (pH = 7.4): 3.282146
• Log P: 3.2821462
• Molar Refractivity: 74.6057 cm^3
• Polarizability: 23.637718 Å^3
• Polar Surface Area: 74.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true