HuagongsheHuagongshe Chemistry Print Report · For research reference only
2-(1,1-Dimethylethyl)-1H-indole-5-carbonitrile
2-TERT-BUTYL-1H-INDOLE-5-CARBONITRILE · 1H-Indole-5-carbonitrile, 2-(1,1-dimethylethyl)-
Identifiers & Physical Properties
| CAS No. | 900640-47-3 |
|---|---|
| Molecular formula | C13H14N2 |
| Average molar mass | 198.26 g/mol |
| Monoisotopic mass | 198.11569846 g/mol |
| SMILES | CC(C)(C)c1cc2cc(C#N)ccc2[nH]1 |
| InChIKey | IELAFVPOSLQGEX-UHFFFAOYSA-N |
| PubChem CID | 6991833 |
| DTXSID | DTXSID801248207 |
Chemical & Physical Properties
| XLogP | 3.5 |
|---|---|
| Topological polar surface area | 39.6 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 1 |
| Rotatable bonds | 1 |
| Heavy atoms | 15 |
| Formal charge | 0 |
| Complexity | 281 |
| Boiling point | 367.4±22.0 °C(Predicted) |
| Density | 1.10±0.1 g/cm3(Predicted) |
| pKa (acidity coefficient) | 16.35±0.30(Predicted) |