HuagongsheHuagongshe Chemistry Print Report · For research reference only
Propan-2-yl 4-(4-nitrophenyl)-2-oxobut-3-ynoate
Identifiers & Physical Properties
| CAS No. | 642453-01-8 |
|---|---|
| Molecular formula | C13H11NO5 |
| Average molar mass | 261.23 g/mol |
| Monoisotopic mass | 261.06372245 g/mol |
| SMILES | CC(C)OC(=O)C(=O)C#Cc1ccc([N+](=O)[O-])cc1 |
| InChIKey | RMCUABAAJSKPDX-UHFFFAOYSA-N |
| PubChem CID | 11470980 |
| DTXSID | DTXSID901232899 |
Chemical & Physical Properties
| XLogP | 2.9 |
|---|---|
| Topological polar surface area | 89.2 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 5 |
| Rotatable bonds | 4 |
| Heavy atoms | 19 |
| Formal charge | 0 |
| Complexity | 429 |