2-(hydroxyimino)-N-methyl-5-nitrohex-3-enamide

• ChemBase ID: 105345
• Molecular Formular: C7H11N3O4
• Molecular Mass: 201.17994
• Monoisotopic Mass: 201.07495585
• SMILES: CNC(=O)/C(=N\O)/C=C/C(C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)C(/C=C/C(=N/O)/C(=O)NC)C
• InChI: InChI=1S/C7H11N3O4/c1-5(10(13)14)3-4-6(9-12)7(11)8-2/h3-5,12H,1-2H3,(H,8,11)
• InChIKey: CWGYZWDPEJIZAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxyimino)-N-methyl-5-nitrohex-3-enamide
• IUPAC Traditional name: 2-(hydroxyimino)-N-methyl-5-nitrohex-3-enamide
• Synonyms: NOR-2

Database IDs

• PubChem SID: 162105881
• PubChem CID: 71300191

CALCULATED PROPERTIES

• Acid pKa: 7.7160587
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3062477
• LogD (pH = 7.4): 0.1383738
• Log P: 0.30893078
• Molar Refractivity: 49.3713 cm^3
• Polarizability: 18.09188 Å^3
• Polar Surface Area: 107.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: -20°C

DETAILS

MP Biomedicals - 02159827

A nitric oxide (NO) donor. Half-life time of NO release at 37 °C and pH 7.4 in 0.1 M PBS is 28 minutes.

REFERENCES

• Kita, Y., et al., Eur. J. Pharmacol. , 257 : 123 (1994).