(E)-N-hydroxy-4-nitrobenzene-1-carbonimidoyl chloride

• ChemBase ID: 120480
• Molecular Formular: C7H5ClN2O3
• Molecular Mass: 200.5792
• Monoisotopic Mass: 199.99886971
• SMILES: [N+](=O)(c1ccc(/C(=N\O)/Cl)cc1)[O-]
• Canonical SMILES: O/N=C(\c1ccc(cc1)[N+](=O)[O-])/Cl
• InChI: InChI=1S/C7H5ClN2O3/c8-7(9-11)5-1-3-6(4-2-5)10(12)13/h1-4,11H/b9-7+
• InChIKey: PIQHICJFBSZFMS-VQHVLOKHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-hydroxy-4-nitrobenzene-1-carbonimidoyl chloride
• IUPAC Traditional name: (E)-N-hydroxy-4-nitrobenzene-1-carbonimidoyl chloride
• Synonyms: (E)-N-hydroxy-4-nitrobenzimidoyl chloride

Database IDs

• PubChem SID: 162214833
• PubChem CID: 5418653

CALCULATED PROPERTIES

• Acid pKa: 5.5855927
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8547798
• LogD (pH = 7.4): 0.39783204
• Log P: 2.1136224
• Molar Refractivity: 48.3191 cm^3
• Polarizability: 17.43744 Å^3
• Polar Surface Area: 78.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true