About 1-bromo-4-(2-phenylethenyl)benzene
1-bromo-4-(2-phenylethenyl)benzene (PubChem CID 601389) has the molecular formula C14H11Br
and a molecular weight of 259.15 g/mol. Its IUPAC name is 1-bromo-4-(2-phenylethenyl)benzene.
Molecular Properties
| Compound Name | 1-bromo-4-(2-phenylethenyl)benzene |
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| PubChem CID | 601389 |
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| Molecular Formula | C14H11Br |
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| Molecular Weight | 259.15 g/mol |
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| Exact Mass | 258.00 |
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| IUPAC Name | 1-bromo-4-(2-phenylethenyl)benzene |
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| SMILES | Brc1ccc(C=Cc2ccccc2)cc1 |
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| InChI | InChI=1S/C14H11Br/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-11H |
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| InChIKey | ZZMMKLVIBZWGPK-UHFFFAOYSA-N |
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| XLogP | 4.62 |
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| TPSA | 0.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 15 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 259.15 |
| LogP ≤ 5 | 4.62 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-bromo-4-(2-phenylethenyl)benzene?
The IUPAC name of 1-bromo-4-(2-phenylethenyl)benzene (CID 601389) is 1-bromo-4-(2-phenylethenyl)benzene.
What is the SMILES notation for 1-bromo-4-(2-phenylethenyl)benzene?
The canonical SMILES for 1-bromo-4-(2-phenylethenyl)benzene is Brc1ccc(C=Cc2ccccc2)cc1.
What is the InChIKey of 1-bromo-4-(2-phenylethenyl)benzene?
The InChIKey is ZZMMKLVIBZWGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-11H.
What are the key properties of 1-bromo-4-(2-phenylethenyl)benzene?
1-bromo-4-(2-phenylethenyl)benzene has a molecular weight of 259.15 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(2-phenylethenyl)benzene is sourced from PubChem (CID 601389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).