About 2-chloro-5-oxabicyclo[2.1.1]hexane
2-chloro-5-oxabicyclo[2.1.1]hexane (PubChem CID 69137409) has the molecular formula C5H7ClO
and a molecular weight of 118.56 g/mol. Its IUPAC name is 2-chloro-5-oxabicyclo[2.1.1]hexane.
Molecular Properties
| Compound Name | 2-chloro-5-oxabicyclo[2.1.1]hexane |
|---|
| PubChem CID | 69137409 |
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| Molecular Formula | C5H7ClO |
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| Molecular Weight | 118.56 g/mol |
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| Exact Mass | 118.02 |
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| IUPAC Name | 2-chloro-5-oxabicyclo[2.1.1]hexane |
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| SMILES | ClC1CC2CC1O2 |
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| InChI | InChI=1S/C5H7ClO/c6-4-1-3-2-5(4)7-3/h3-5H,1-2H2 |
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| InChIKey | FLSCNELZRYRBEV-UHFFFAOYSA-N |
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| XLogP | 1.15 |
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| TPSA | 9.23 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 1 |
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| Rotatable Bonds | |
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| Heavy Atoms | 7 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 118.56 |
| LogP ≤ 5 | 1.15 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 1 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-chloro-5-oxabicyclo[2.1.1]hexane?
The IUPAC name of 2-chloro-5-oxabicyclo[2.1.1]hexane (CID 69137409) is 2-chloro-5-oxabicyclo[2.1.1]hexane.
What is the SMILES notation for 2-chloro-5-oxabicyclo[2.1.1]hexane?
The canonical SMILES for 2-chloro-5-oxabicyclo[2.1.1]hexane is ClC1CC2CC1O2.
What is the InChIKey of 2-chloro-5-oxabicyclo[2.1.1]hexane?
The InChIKey is FLSCNELZRYRBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7ClO/c6-4-1-3-2-5(4)7-3/h3-5H,1-2H2.
What are the key properties of 2-chloro-5-oxabicyclo[2.1.1]hexane?
2-chloro-5-oxabicyclo[2.1.1]hexane has a molecular weight of 118.56 g/mol, XLogP of 1.15, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-oxabicyclo[2.1.1]hexane is sourced from PubChem (CID 69137409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).