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

• ChemBase ID: 56046
• Molecular Formular: C5H11N3O2
• Molecular Mass: 145.15974
• Monoisotopic Mass: 145.08512661
• SMILES: N/C(=N\O)/C(=N/O)/CCC
• Canonical SMILES: CCC/C(=N\O)/C(=N/O)/N
• InChI: InChI=1S/C5H11N3O2/c1-2-3-4(7-9)5(6)8-10/h9-10H,2-3H2,1H3,(H2,6,8)/b7-4+
• InChIKey: CIYTYIRJXZEZEB-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12197700
• PubChem SID: 162060809
• PubChem CID: 46779154

CALCULATED PROPERTIES

• Polar Surface Area: 91.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.296437
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.4800117
• LogD (pH = 7.4): 0.47470453
• Log P: 0.48016208
• Molar Refractivity: 36.8053 cm^3
• Polarizability: 13.988628 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false