About 2-oxabicyclo[2.1.1]hexane-4-carbonitrile
2-oxabicyclo[2.1.1]hexane-4-carbonitrile (PubChem CID 155893624) has the molecular formula C6H7NO
and a molecular weight of 109.13 g/mol. Its IUPAC name is 2-oxabicyclo[2.1.1]hexane-4-carbonitrile.
Molecular Properties
| Compound Name | 2-oxabicyclo[2.1.1]hexane-4-carbonitrile |
|---|
| PubChem CID | 155893624 |
|---|
| Molecular Formula | C6H7NO |
|---|
| Molecular Weight | 109.13 g/mol |
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| Exact Mass | 109.05 |
|---|
| IUPAC Name | 2-oxabicyclo[2.1.1]hexane-4-carbonitrile |
|---|
| SMILES | N#CC12COC(C1)C2 |
|---|
| InChI | InChI=1S/C6H7NO/c7-3-6-1-5(2-6)8-4-6/h5H,1-2,4H2 |
|---|
| InChIKey | MZYKWRCGZOUDGA-UHFFFAOYSA-N |
|---|
| XLogP | 0.69 |
|---|
| TPSA | 33.02 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 2 |
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| Rotatable Bonds | |
|---|
| Heavy Atoms | 8 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 109.13 |
| LogP ≤ 5 | 0.69 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
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Frequently Asked Questions
What is the IUPAC name of 2-oxabicyclo[2.1.1]hexane-4-carbonitrile?
The IUPAC name of 2-oxabicyclo[2.1.1]hexane-4-carbonitrile (CID 155893624) is 2-oxabicyclo[2.1.1]hexane-4-carbonitrile.
What is the SMILES notation for 2-oxabicyclo[2.1.1]hexane-4-carbonitrile?
The canonical SMILES for 2-oxabicyclo[2.1.1]hexane-4-carbonitrile is N#CC12COC(C1)C2.
What is the InChIKey of 2-oxabicyclo[2.1.1]hexane-4-carbonitrile?
The InChIKey is MZYKWRCGZOUDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO/c7-3-6-1-5(2-6)8-4-6/h5H,1-2,4H2.
What are the key properties of 2-oxabicyclo[2.1.1]hexane-4-carbonitrile?
2-oxabicyclo[2.1.1]hexane-4-carbonitrile has a molecular weight of 109.13 g/mol, XLogP of 0.69, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxabicyclo[2.1.1]hexane-4-carbonitrile is sourced from PubChem (CID 155893624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).