N-nitro-4,5-dihydro-1H-imidazol-2-amine

• ChemBase ID: 798308
• Molecular Formular: C3H6N4O2
• Molecular Mass: 130.10534
• Monoisotopic Mass: 130.04907545
• SMILES: N1C(=NCC1)N[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)NC1=NCCN1
• 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: N-nitro-4,5-dihydro-1H-imidazol-2-amine
• IUPAC Traditional name: N-nitro-4,5-dihydro-1H-imidazol-2-amine
• Synonyms: 2-nitroaminoimidazoline

Database IDs

• CAS Number: 5465-96-3

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.42918
• LogD (pH = 7.4): -5.4107847
• Log P: -2.0710158
• Molar Refractivity: 29.1283 cm^3
• Polarizability: 10.584435 Å^3
• Polar Surface Area: 79.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%