(Z,2E)-N'-hydroxy-2-(hydroxyimino)propimidamide

• ChemBase ID: 56045
• Molecular Formular: C3H7N3O2
• Molecular Mass: 117.10658
• Monoisotopic Mass: 117.05382648
• SMILES: N/C(=N\O)/C(=N/O)/C
• Canonical SMILES: O/N=C(/C(=N/O)/C)\N
• InChI: InChI=1S/C3H7N3O2/c1-2(5-7)3(4)6-8/h7-8H,1H3,(H2,4,6)/b5-2+
• InChIKey: MUHULAMGDOAEPO-GORDUTHDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z,2E)-N'-hydroxy-2-(hydroxyimino)propimidamide
• IUPAC Traditional name: (Z,2E)-N'-hydroxy-2-(hydroxyimino)propimidamide
• Synonyms: (1Z,2E)-N'-Hydroxy-2-(hydroxyimino)propanimidamide

Database IDs

• MDL Number: MFCD12197699
• PubChem SID: 162060808
• PubChem CID: 13225561

CALCULATED PROPERTIES

• Acid pKa: 9.193164
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.66511846
• LogD (pH = 7.4): -0.6718528
• Log P: -0.66494244
• Molar Refractivity: 27.5774 cm^3
• Polarizability: 10.359973 Å^3
• Polar Surface Area: 91.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false