About 1-(2-bromo-4-nitrophenyl)-5-(chloromethyl)tetrazole
1-(2-bromo-4-nitrophenyl)-5-(chloromethyl)tetrazole (PubChem CID 107810872) has the molecular formula C8H5BrClN5O2
and a molecular weight of 318.52 g/mol. Its IUPAC name is 1-(2-bromo-4-nitrophenyl)-5-(chloromethyl)tetrazole.
Molecular Properties
| Compound Name | 1-(2-bromo-4-nitrophenyl)-5-(chloromethyl)tetrazole |
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| PubChem CID | 107810872 |
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| Molecular Formula | C8H5BrClN5O2 |
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| Molecular Weight | 318.52 g/mol |
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| Exact Mass | 316.93 |
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| IUPAC Name | 1-(2-bromo-4-nitrophenyl)-5-(chloromethyl)tetrazole |
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| SMILES | O=[N+]([O-])c1ccc(-n2nnnc2CCl)c(Br)c1 |
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| InChI | InChI=1S/C8H5BrClN5O2/c9-6-3-5(15(16)17)1-2-7(6)14-8(4-10)11-12-13-14/h1-3H,4H2 |
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| InChIKey | JGJVIAIFKXJVKP-UHFFFAOYSA-N |
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| XLogP | 2.07 |
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| TPSA | 86.74 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 17 |
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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 | 318.52 |
| LogP ≤ 5 | 2.07 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-(2-bromo-4-nitrophenyl)-5-(chloromethyl)tetrazole?
The IUPAC name of 1-(2-bromo-4-nitrophenyl)-5-(chloromethyl)tetrazole (CID 107810872) is 1-(2-bromo-4-nitrophenyl)-5-(chloromethyl)tetrazole.
What is the SMILES notation for 1-(2-bromo-4-nitrophenyl)-5-(chloromethyl)tetrazole?
The canonical SMILES for 1-(2-bromo-4-nitrophenyl)-5-(chloromethyl)tetrazole is O=[N+]([O-])c1ccc(-n2nnnc2CCl)c(Br)c1.
What is the InChIKey of 1-(2-bromo-4-nitrophenyl)-5-(chloromethyl)tetrazole?
The InChIKey is JGJVIAIFKXJVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClN5O2/c9-6-3-5(15(16)17)1-2-7(6)14-8(4-10)11-12-13-14/h1-3H,4H2.
What are the key properties of 1-(2-bromo-4-nitrophenyl)-5-(chloromethyl)tetrazole?
1-(2-bromo-4-nitrophenyl)-5-(chloromethyl)tetrazole has a molecular weight of 318.52 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-nitrophenyl)-5-(chloromethyl)tetrazole is sourced from PubChem (CID 107810872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).