HuagongsheHuagongshe Chemistry Print Report · For research reference only
Imidazole, 1-(cyanomethyl)-2-methyl-5-nitro-
2-Methyl-5-nitro-1H-imidazole-1-acetonitrile · 1H-Imidazole-1-acetonitrile, 2-methyl-5-nitro-
Identifiers & Physical Properties
| CAS No. | 1008-49-7 |
|---|---|
| Molecular formula | C6H6N4O2 |
| Average molar mass | 166.14 g/mol |
| Monoisotopic mass | 166.04907545 g/mol |
| SMILES | Cc1ncc([N+](=O)[O-])n1CC#N |
| InChIKey | IYTZFCYXBYJPPR-UHFFFAOYSA-N |
| PubChem CID | 70513 |
| DTXSID | DTXSID30143515 |
Chemical & Physical Properties
| XLogP | 0.2 |
|---|---|
| Topological polar surface area | 87.4 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 4 |
| Rotatable bonds | 1 |
| Heavy atoms | 12 |
| Formal charge | 0 |
| Complexity | 227 |
| Melting point | 93 °C |
| Boiling point | 416.0±25.0 °C(Predicted) |
| Density | 1.41±0.1 g/cm3(Predicted) |
| pKa (acidity coefficient) | 1.43±0.34(Predicted) |