azanyliumylidene N-nitroso-N-oxidoaniline

• ChemBase ID: 80863
• Molecular Formular: C6H5N3O2
• Molecular Mass: 151.1228
• Monoisotopic Mass: 151.03817642
• SMILES: N(c1ccccc1)(N=O)[O-].[N+]
• Canonical SMILES: O=NN(c1ccccc1)[O-].[N+]
• InChI: InChI=1S/C6H5N2O2.N/c9-7-8(10)6-4-2-1-3-5-6;/h1-5H;/q-1;+1
• InChIKey: JTZDBRPYLDJMAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: azanyliumylidene N-nitroso-N-oxidoaniline
• IUPAC Traditional name: azanyliumylidene N-nitroso-N-oxidoaniline
• Synonyms: Cupferron; Copperone; Ammonium 2-oxo-1-phenylhydrazinolate

Database IDs

• CAS Number: 135-20-6
• MDL Number: MFCD00078422
• PubChem SID: 162067982
• PubChem CID: 71299445

CALCULATED PROPERTIES

• Acid pKa: 8.887525
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4695374
• LogD (pH = 7.4): 1.4558651
• Log P: 1.4697145
• Molar Refractivity: 35.5743 cm^3
• Polarizability: 12.874542 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154(dec.)°C

Safety Information

• Storage Warning: Toxic