(Z)-N'-hydroxy-3-(2-methyl-4-nitro-1H-imidazol-1-yl)propimidamide

• ChemBase ID: 101894
• Molecular Formular: C7H11N5O3
• Molecular Mass: 213.19394
• Monoisotopic Mass: 213.08618924
• SMILES: c1(nc(n(c1)CC/C(=N/O)/N)C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cn(c(n1)C)CC/C(=N/O)/N
• InChI: InChI=1S/C7H11N5O3/c1-5-9-7(12(14)15)4-11(5)3-2-6(8)10-13/h4,13H,2-3H2,1H3,(H2,8,10)
• InChIKey: DSFFWFHDJMMTGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxy-3-(2-methyl-4-nitro-1H-imidazol-1-yl)propimidamide
• IUPAC Traditional name: (Z)-N'-hydroxy-3-(2-methyl-4-nitroimidazol-1-yl)propimidamide
• Synonyms: N'-hydroxy-3-(2-methyl-4-nitro-1H-imidazol-1-yl)propanimidamide

Database IDs

• CAS Number: 301177-50-4
• MDL Number: MFCD01313054
• PubChem SID: 162088630
• PubChem CID: 9555147

CALCULATED PROPERTIES

• Acid pKa: 10.704216
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.62266386
• LogD (pH = 7.4): -0.29638022
• Log P: -0.2893418
• Molar Refractivity: 52.5384 cm^3
• Polarizability: 18.9834 Å^3
• Polar Surface Area: 122.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%