4-nitro-1H-imidazol-5-amine

• ChemBase ID: 81894
• Molecular Formular: C3H4N4O2
• Molecular Mass: 128.08946
• Monoisotopic Mass: 128.03342539
• SMILES: [N+](=O)(c1c([nH]cn1)N)[O-]
• Canonical SMILES: [O-][N+](=O)c1nc[nH]c1N
• InChI: InChI=1S/C3H4N4O2/c4-2-3(7(8)9)6-1-5-2/h1H,4H2,(H,5,6)
• InChIKey: DPBQZIHMIPYKHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-1H-imidazol-5-amine
• IUPAC Traditional name: 5-nitro-3H-imidazol-4-amine
• Synonyms: 4-nitro-1H-imidazol-5-amine

Database IDs

• MDL Number: MFCD00191746
• PubChem SID: 162069013
• PubChem CID: 3848346

CALCULATED PROPERTIES

• Acid pKa: 9.902348
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.299529
• LogD (pH = 7.4): 0.29835734
• Log P: 0.29958257
• Molar Refractivity: 30.6047 cm^3
• Polarizability: 10.377523 Å^3
• Polar Surface Area: 100.52 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true