4,5-dimethyl-2-nitro-1H-imidazole
Basic information
- CAS
5213-47-8- Standard SMILES
Cc1nc([N+](=O)[O-])[nH]c1C- InChIKey
UQVVCXIRILGGCV-UHFFFAOYSA-N- Molecular formula
- C5H7N3O2
- Average molar mass
- 141.13 g/mol
- Monoisotopic mass
- 141.05382648
Names & identifiers
- Preferred name
- 4,5-dimethyl-2-nitro-1H-imidazole
- IUPAC
- 4,5-dimethyl-2-nitro-1H-imidazole
- English name
- 4,5-Dimethyl-2-nitro-1H-imidazole
- Molecular formula
- C5H7N3O2
- Molecular weight
- 141.13
Names & synonyms
4,5-dimethyl-2-nitro-1H-imidazole5213-47-8Imidazole, 4,5-dimethyl-2-nitro-1H-Imidazole, 4,5-dimethyl-2-nitro-4,5-Dimethyl-2-nitroimidazoleBRN 0608229dimethyl nitroimidazoleSCHEMBL27293534DTXSID50200134
Database identifiers
- CAS
5213-47-8- PubChem CID
- 199884
- DTXSID
DTXSID50200134- Nikkaji
- J62.574D
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 74.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 144
Physicochemical properties
- Melting point
- 215 · 215-217 °C (decomp)
- Boiling point
- 258.15 °C · 258.15°C (rough estimate)
- Density
- 1.3818 · 1.3818 (rough estimate)
- refractive index
- 1.619 · 1.6190 (estimate)
- pka
- 10.09 · 10.09±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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