About 2-ethenylbicyclo[2.2.1]heptane
2-ethenylbicyclo[2.2.1]heptane (PubChem CID 548985) has the molecular formula C9H14
and a molecular weight of 122.21 g/mol. Its IUPAC name is 2-ethenylbicyclo[2.2.1]heptane.
Molecular Properties
| Compound Name | 2-ethenylbicyclo[2.2.1]heptane |
|---|
| PubChem CID | 548985 |
|---|
| Molecular Formula | C9H14 |
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| Molecular Weight | 122.21 g/mol |
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| Exact Mass | 122.11 |
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| IUPAC Name | 2-ethenylbicyclo[2.2.1]heptane |
|---|
| SMILES | C=CC1CC2CCC1C2 |
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| InChI | InChI=1S/C9H14/c1-2-8-5-7-3-4-9(8)6-7/h2,7-9H,1,3-6H2 |
|---|
| InChIKey | PFUYSXSIHCSVJJ-UHFFFAOYSA-N |
|---|
| XLogP | 2.61 |
|---|
| TPSA | 0.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | |
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| Rotatable Bonds | 1 |
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| Heavy Atoms | 9 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 122.21 |
| LogP ≤ 5 | 2.61 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-ethenylbicyclo[2.2.1]heptane?
The IUPAC name of 2-ethenylbicyclo[2.2.1]heptane (CID 548985) is 2-ethenylbicyclo[2.2.1]heptane.
What is the SMILES notation for 2-ethenylbicyclo[2.2.1]heptane?
The canonical SMILES for 2-ethenylbicyclo[2.2.1]heptane is C=CC1CC2CCC1C2.
What is the InChIKey of 2-ethenylbicyclo[2.2.1]heptane?
The InChIKey is PFUYSXSIHCSVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14/c1-2-8-5-7-3-4-9(8)6-7/h2,7-9H,1,3-6H2.
What are the key properties of 2-ethenylbicyclo[2.2.1]heptane?
2-ethenylbicyclo[2.2.1]heptane has a molecular weight of 122.21 g/mol, XLogP of 2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenylbicyclo[2.2.1]heptane is sourced from PubChem (CID 548985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).