About 4-bromo-2,1,3-benzoselenadiazole
4-bromo-2,1,3-benzoselenadiazole (PubChem CID 71150192) has the molecular formula C6H3BrN2Se
and a molecular weight of 261.97 g/mol. Its IUPAC name is 4-bromo-2,1,3-benzoselenadiazole.
Molecular Properties
| Compound Name | 4-bromo-2,1,3-benzoselenadiazole |
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| PubChem CID | 71150192 |
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| Molecular Formula | C6H3BrN2Se |
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| Molecular Weight | 261.97 g/mol |
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| Exact Mass | 261.86 |
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| IUPAC Name | 4-bromo-2,1,3-benzoselenadiazole |
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| SMILES | Brc1cccc2n[se]nc12 |
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| InChI | InChI=1S/C6H3BrN2Se/c7-4-2-1-3-5-6(4)9-10-8-5/h1-3H |
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| InChIKey | WDSUVSAUOPJRNH-UHFFFAOYSA-N |
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| XLogP | 1.45 |
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| TPSA | 25.78 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | |
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| Heavy Atoms | 10 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 261.97 |
| LogP ≤ 5 | 1.45 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-bromo-2,1,3-benzoselenadiazole?
The IUPAC name of 4-bromo-2,1,3-benzoselenadiazole (CID 71150192) is 4-bromo-2,1,3-benzoselenadiazole.
What is the SMILES notation for 4-bromo-2,1,3-benzoselenadiazole?
The canonical SMILES for 4-bromo-2,1,3-benzoselenadiazole is Brc1cccc2n[se]nc12.
What is the InChIKey of 4-bromo-2,1,3-benzoselenadiazole?
The InChIKey is WDSUVSAUOPJRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrN2Se/c7-4-2-1-3-5-6(4)9-10-8-5/h1-3H.
What are the key properties of 4-bromo-2,1,3-benzoselenadiazole?
4-bromo-2,1,3-benzoselenadiazole has a molecular weight of 261.97 g/mol, XLogP of 1.45, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,1,3-benzoselenadiazole is sourced from PubChem (CID 71150192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).