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

• ChemBase ID: 298042
• Molecular Formular: C7H7N3O3
• Molecular Mass: 181.14878
• Monoisotopic Mass: 181.0487411
• SMILES: c1cc(cc(c1)[N+](=O)[O-])/C(=N\O)/N
• 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: (E)-N'-hydroxy-3-nitrobenzene-1-carboximidamide
• IUPAC Traditional name: (E)-N'-hydroxy-3-nitrobenzene-1-carboximidamide
• Synonyms: 3-Nitrobenzamidoxime; 3-硝基苄胺肟

Database IDs

• CAS Number: 5023-94-9
• MDL Number: MFCD00053609
• PubChem SID: 180683573
• PubChem CID: 5485184

CALCULATED PROPERTIES

• Acid pKa: 8.109667
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.82341415
• LogD (pH = 7.4): 0.75276184
• Log P: 0.83051676
• Molar Refractivity: 45.4007 cm^3
• Polarizability: 16.667557 Å^3
• Polar Surface Area: 101.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%