About 1-(2-bromoethyl)-2-(2-nitroethenyl)benzene
1-(2-bromoethyl)-2-(2-nitroethenyl)benzene (PubChem CID 53427949) has the molecular formula C10H10BrNO2
and a molecular weight of 256.10 g/mol. Its IUPAC name is 1-(2-bromoethyl)-2-(2-nitroethenyl)benzene.
Molecular Properties
| Compound Name | 1-(2-bromoethyl)-2-(2-nitroethenyl)benzene |
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| PubChem CID | 53427949 |
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| Molecular Formula | C10H10BrNO2 |
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| Molecular Weight | 256.10 g/mol |
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| Exact Mass | 254.99 |
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| IUPAC Name | 1-(2-bromoethyl)-2-(2-nitroethenyl)benzene |
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| SMILES | O=[N+]([O-])C=Cc1ccccc1CCBr |
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| InChI | InChI=1S/C10H10BrNO2/c11-7-5-9-3-1-2-4-10(9)6-8-12(13)14/h1-4,6,8H,5,7H2 |
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| InChIKey | FCPRCFFVLWHIBS-UHFFFAOYSA-N |
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| XLogP | 2.87 |
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| TPSA | 43.14 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 14 |
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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 | 256.10 |
| LogP ≤ 5 | 2.87 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
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-bromoethyl)-2-(2-nitroethenyl)benzene?
The IUPAC name of 1-(2-bromoethyl)-2-(2-nitroethenyl)benzene (CID 53427949) is 1-(2-bromoethyl)-2-(2-nitroethenyl)benzene.
What is the SMILES notation for 1-(2-bromoethyl)-2-(2-nitroethenyl)benzene?
The canonical SMILES for 1-(2-bromoethyl)-2-(2-nitroethenyl)benzene is O=[N+]([O-])C=Cc1ccccc1CCBr.
What is the InChIKey of 1-(2-bromoethyl)-2-(2-nitroethenyl)benzene?
The InChIKey is FCPRCFFVLWHIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO2/c11-7-5-9-3-1-2-4-10(9)6-8-12(13)14/h1-4,6,8H,5,7H2.
What are the key properties of 1-(2-bromoethyl)-2-(2-nitroethenyl)benzene?
1-(2-bromoethyl)-2-(2-nitroethenyl)benzene has a molecular weight of 256.10 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethyl)-2-(2-nitroethenyl)benzene is sourced from PubChem (CID 53427949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).