N'-hydroxy-2-(2-nitrophenyl)ethanimidamide

• ChemBase ID: 74562
• Molecular Formular: C8H9N3O3
• Molecular Mass: 195.17536
• Monoisotopic Mass: 195.06439116
• SMILES: [N+](=O)(c1c(cccc1)C/C(=N/O)/N)[O-]
• Canonical SMILES: O/N=C(/Cc1ccccc1[N+](=O)[O-])\N
• InChI: InChI=1S/C8H9N3O3/c9-8(10-12)5-6-3-1-2-4-7(6)11(13)14/h1-4,12H,5H2,(H2,9,10)
• InChIKey: KKPLFHDOKYZHSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-hydroxy-2-(2-nitrophenyl)ethanimidamide
• IUPAC Traditional name: N'-hydroxy-2-(2-nitrophenyl)ethanimidamide
• Synonyms: 1-(Hydroxyimino)-2-(2-nitrophenyl)ethylamine

Database IDs

• MDL Number: MFCD00245242
• PubChem SID: 162039481
• PubChem CID: 5702899

CALCULATED PROPERTIES

• Acid pKa: 10.391951
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6776304
• LogD (pH = 7.4): 0.80794585
• Log P: 0.8106821
• Molar Refractivity: 50.4563 cm^3
• Polarizability: 18.500698 Å^3
• Polar Surface Area: 104.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant