HuagongsheHuagongshe Chemistry Print Report · For research reference only
2-Benzylidenequinuclidin-3-one oxime
2-benzylidenequinuclidin-3-one oxime · 1-Azabicyclo[2.2.2]octan-3-one, 2-(phenylmethylene)-, oxime, (E,E)- (9CI)
Identifiers & Physical Properties
| CAS No. | 78121-26-3 |
|---|---|
| Molecular formula | C14H16N2O |
| Average molar mass | 228.29 g/mol |
| SMILES | O/N=C1/C(=C\c2ccccc2)N2CCC1CC2 |
| InChIKey | HRIJKLAHYFFWJZ-HFEXRDJISA-N |
| ChEMBL | CHEMBL3207710 |
Chemical & Physical Properties
| XLogP | 2.9 |
|---|---|
| Topological polar surface area | 35.8 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 3 |
| Rotatable bonds | 1 |
| Heavy atoms | 17 |
| Formal charge | 0 |
| Complexity | 334 |
| Boiling point | 429.6±45.0 °C(Predicted) |
| Density | 1.23±0.1 g/cm3(Predicted) |
| pKa (acidity coefficient) | 13.07±0.20(Predicted) |