About 7-oxa-3-azabicyclo[4.1.0]heptane
7-oxa-3-azabicyclo[4.1.0]heptane (PubChem CID 15202942) has the molecular formula C5H9NO
and a molecular weight of 99.13 g/mol. Its IUPAC name is 7-oxa-3-azabicyclo[4.1.0]heptane.
Molecular Properties
| Compound Name | 7-oxa-3-azabicyclo[4.1.0]heptane |
|---|
| PubChem CID | 15202942 |
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| Molecular Formula | C5H9NO |
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| Molecular Weight | 99.13 g/mol |
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| Exact Mass | 99.07 |
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| IUPAC Name | 7-oxa-3-azabicyclo[4.1.0]heptane |
|---|
| SMILES | C1CC2OC2CN1 |
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| InChI | InChI=1S/C5H9NO/c1-2-6-3-5-4(1)7-5/h4-6H,1-3H2 |
|---|
| InChIKey | RHHCZFVZZLJFPU-UHFFFAOYSA-N |
|---|
| XLogP | -0.25 |
|---|
| TPSA | 24.56 Ų |
|---|
| H-Bond Donors | 1 |
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| H-Bond Acceptors | 2 |
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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 | 99.13 |
| LogP ≤ 5 | -0.25 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 7-oxa-3-azabicyclo[4.1.0]heptane?
The IUPAC name of 7-oxa-3-azabicyclo[4.1.0]heptane (CID 15202942) is 7-oxa-3-azabicyclo[4.1.0]heptane.
What is the SMILES notation for 7-oxa-3-azabicyclo[4.1.0]heptane?
The canonical SMILES for 7-oxa-3-azabicyclo[4.1.0]heptane is C1CC2OC2CN1.
What is the InChIKey of 7-oxa-3-azabicyclo[4.1.0]heptane?
The InChIKey is RHHCZFVZZLJFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO/c1-2-6-3-5-4(1)7-5/h4-6H,1-3H2.
What are the key properties of 7-oxa-3-azabicyclo[4.1.0]heptane?
7-oxa-3-azabicyclo[4.1.0]heptane has a molecular weight of 99.13 g/mol, XLogP of -0.25, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxa-3-azabicyclo[4.1.0]heptane is sourced from PubChem (CID 15202942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).