HuagongsheHuagongshe Chemistry Print Report · For research reference only
8-Methyl-3-(2'-nitrothien-5'-yl)carbonyl-3,8-diazabicyclo(3.2.1)octane
8-Methyl-3-(2-nitro-5-thienylcarbonyl)-3,8-diazabicyclo[3.2.1]octane · Methanone, (8-methyl-3,8-diazabicyclo[3.2.1]oct-3-yl)(5-nitro-2-thienyl)-
Identifiers & Physical Properties
| CAS No. | 57269-28-0 |
|---|---|
| Molecular formula | C12H15N3O3S |
| Average molar mass | 281.33 g/mol |
| Monoisotopic mass | 281.08341252 g/mol |
| SMILES | CN1CC2CCN(C(=O)c3ccc([N+](=O)[O-])s3)C1C2 |
| InChIKey | TYILFKWCXBXXQZ-UHFFFAOYSA-N |
| PubChem CID | 93607 |
| DTXSID | DTXSID50972763 |
Chemical & Physical Properties
| XLogP | 2.3 |
|---|---|
| Topological polar surface area | 97.6 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 5 |
| Rotatable bonds | 1 |
| Heavy atoms | 19 |
| Formal charge | 0 |
| Complexity | 400 |
| Boiling point | 448.8±45.0 °C(Predicted) |
| Density | 1.383±0.06 g/cm3(Predicted) |
| pKa (acidity coefficient) | 8.82±0.20(Predicted) |