N-hydroxy-4-nitrobenzene-1-carboximidamide

• ChemBase ID: 801035
• Molecular Formular: C7H7N3O3
• Molecular Mass: 181.14878
• Monoisotopic Mass: 181.0487411
• SMILES: c1(ccc(cc1)[N+](=O)[O-])C(=N)NO
• Canonical SMILES: ONC(=N)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C7H7N3O3/c8-7(9-11)5-1-3-6(4-2-5)10(12)13/h1-4,11H,(H2,8,9)
• InChIKey: SRNSBDNIAKCXGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-hydroxy-4-nitrobenzene-1-carboximidamide
• IUPAC Traditional name: N-hydroxy-4-nitrobenzenecarboximidamide
• Synonyms: N-Hydroxy-4-nitro-benzamidine

Database IDs

• CAS Number: 1613-86-1

CALCULATED PROPERTIES

• Acid pKa: 14.800453
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.18672459
• LogD (pH = 7.4): 0.8730884
• Log P: 0.8953501
• Molar Refractivity: 66.3084 cm^3
• Polarizability: 16.601076 Å^3
• Polar Surface Area: 99.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%