(2Z)-N-nitroimidazolidin-2-imine

• ChemBase ID: 71741
• Molecular Formular: C3H6N4O2
• Molecular Mass: 130.10534
• Monoisotopic Mass: 130.04907545
• SMILES: C1NC(=N[N+](=O)[O-])NC1
• Canonical SMILES: [O-][N+](=O)N=C1NCCN1
• InChI: InChI=1S/C3H6N4O2/c8-7(9)6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)
• InChIKey: DJZWNSRUEJSEEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-N-nitroimidazolidin-2-imine
• IUPAC Traditional name: (2Z)-N-nitroimidazolidin-2-imine
• Synonyms: N-Nitroimidazolidin-2-imine

Database IDs

• CAS Number: 5465-96-3
• MDL Number: MFCD00047040
• PubChem SID: 162037150
• PubChem CID: 410042

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8345074
• LogD (pH = 7.4): -0.8328354
• Log P: -0.83281404
• Molar Refractivity: 29.9325 cm^3
• Polarizability: 10.66032 Å^3
• Polar Surface Area: 82.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT