(Z)-N'-hydroxy-3-nitrobenzene-1-carboximidamide

• ChemBase ID: 101003
• Molecular Formular: C7H7N3O3
• Molecular Mass: 181.14878
• Monoisotopic Mass: 181.0487411
• SMILES: [N+](=O)(c1cc(/C(=N/O)/N)ccc1)[O-]
• Canonical SMILES: O/N=C(/c1cccc(c1)[N+](=O)[O-])\N
• InChI: InChI=1S/C7H7N3O3/c8-7(9-11)5-2-1-3-6(4-5)10(12)13/h1-4,11H,(H2,8,9)
• InChIKey: ZAIHFKLUPWFUGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxy-3-nitrobenzene-1-carboximidamide
• IUPAC Traditional name: (Z)-N'-hydroxy-3-nitrobenzene-1-carboximidamide
• Synonyms: N'-hydroxy-3-nitrobenzenecarboximidamide; N'-hydroxy-3-nitrobenzene-1-carboximidamide

Database IDs

• CAS Number: 5023-94-9
• MDL Number: MFCD00053609
• PubChem SID: 162087884
• PubChem CID: 6424871

CALCULATED PROPERTIES

• Acid pKa: 8.192544
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8173491
• LogD (pH = 7.4): 0.76466733
• Log P: 0.83051676
• Molar Refractivity: 46.4049 cm^3
• Polarizability: 16.667557 Å^3
• Polar Surface Area: 104.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 0.767

Product Information

• Purity: 95%