1,2-dimethyl-4-nitro-1H-imidazole

• ChemBase ID: 79413
• Molecular Formular: C5H7N3O2
• Molecular Mass: 141.12798
• Monoisotopic Mass: 141.05382648
• SMILES: n1c(C)n(cc1[N+](=O)[O-])C
• Canonical SMILES: [O-][N+](=O)c1cn(c(n1)C)C
• InChI: InChI=1S/C5H7N3O2/c1-4-6-5(8(9)10)3-7(4)2/h3H,1-2H3
• InChIKey: YJJBSMOKINSQQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dimethyl-4-nitro-1H-imidazole
• IUPAC Traditional name: 1,2-dimethyl-4-nitroimidazole
• Synonyms: 1,2-Dimethyl-4-nitro-1H-imidazole

Database IDs

• CAS Number: 13230-04-1
• MDL Number: MFCD00139854
• PubChem SID: 162044176
• PubChem CID: 25791

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7359558
• LogD (pH = 7.4): 0.7359583
• Log P: 0.73595834
• Molar Refractivity: 35.9884 cm^3
• Polarizability: 12.662112 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179-182°C
• Boiling Point: 152-154°C/1.9mm

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon