(Z)-N'-hydroxy-4-nitrobenzene-1-carboximidamide

• ChemBase ID: 254554
• Molecular Formular: C7H7N3O3
• Molecular Mass: 181.14878
• Monoisotopic Mass: 181.0487411
• SMILES: [N+](=O)(c1ccc(/C(=N/O)/N)cc1)[O-]
• Canonical SMILES: O/N=C(/c1ccc(cc1)[N+](=O)[O-])\N
• 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: (Z)-N'-hydroxy-4-nitrobenzene-1-carboximidamide
• IUPAC Traditional name: (Z)-N'-hydroxy-4-nitrobenzene-1-carboximidamide
• Synonyms: N'-hydroxy-4-nitrobenzene-1-carboximidamide

Database IDs

• CAS Number: 1613-86-1
• MDL Number: MFCD00465738
• PubChem SID: 164310464
• PubChem CID: 9582953

CALCULATED PROPERTIES

• Acid pKa: 8.086685
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8160557
• LogD (pH = 7.4): 0.7480774
• Log P: 0.83051676
• Molar Refractivity: 46.4049 cm^3
• Polarizability: 16.66774 Å^3
• Polar Surface Area: 104.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): 0.767

Product Information

• Purity: 95%