About isoselenocyanatomethylbenzene
isoselenocyanatomethylbenzene (PubChem CID 12506035) has the molecular formula C8H7NSe
and a molecular weight of 196.11 g/mol. Its IUPAC name is isoselenocyanatomethylbenzene.
Molecular Properties
| Compound Name | isoselenocyanatomethylbenzene |
|---|
| PubChem CID | 12506035 |
|---|
| Molecular Formula | C8H7NSe |
|---|
| Molecular Weight | 196.11 g/mol |
|---|
| Exact Mass | 196.97 |
|---|
| IUPAC Name | isoselenocyanatomethylbenzene |
|---|
| SMILES | [Se]=C=NCc1ccccc1 |
|---|
| InChI | InChI=1S/C8H7NSe/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2 |
|---|
| InChIKey | NAOAAZDDXUNOGA-UHFFFAOYSA-N |
|---|
| XLogP | 1.26 |
|---|
| TPSA | 12.36 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 1 |
|---|
| Rotatable Bonds | 2 |
|---|
| Heavy Atoms | 10 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 196.11 |
| LogP ≤ 5 | 1.26 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 1 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
|---|
Analyze isoselenocyanatomethylbenzene with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of isoselenocyanatomethylbenzene?
The IUPAC name of isoselenocyanatomethylbenzene (CID 12506035) is isoselenocyanatomethylbenzene.
What is the SMILES notation for isoselenocyanatomethylbenzene?
The canonical SMILES for isoselenocyanatomethylbenzene is [Se]=C=NCc1ccccc1.
What is the InChIKey of isoselenocyanatomethylbenzene?
The InChIKey is NAOAAZDDXUNOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NSe/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2.
What are the key properties of isoselenocyanatomethylbenzene?
isoselenocyanatomethylbenzene has a molecular weight of 196.11 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for isoselenocyanatomethylbenzene is sourced from PubChem (CID 12506035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).