1,4-dinitro-1H-imidazole

• ChemBase ID: 798543
• Molecular Formular: C3H2N4O4
• Molecular Mass: 158.07238
• Monoisotopic Mass: 158.00760456
• SMILES: n1(cnc(c1)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)n1cnc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C3H2N4O4/c8-6(9)3-1-5(2-4-3)7(10)11/h1-2H
• InChIKey: HZPSREFSUPXCMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dinitro-1H-imidazole
• IUPAC Traditional name: 1,4-dinitroimidazole
• Synonyms: 1,4-dinitro-1h-imidazole

Database IDs

• CAS Number: 19182-81-1

CALCULATED PROPERTIES

• Acid pKa: 19.122845
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.3863523
• LogD (pH = 7.4): -1.3863523
• Log P: -1.3863523
• Molar Refractivity: 31.4554 cm^3
• Polarizability: 11.066232 Å^3
• Polar Surface Area: 104.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%