About 3-azidocyclohexan-1-one
3-azidocyclohexan-1-one (PubChem CID 11217297) has the molecular formula C6H9N3O
and a molecular weight of 139.16 g/mol. Its IUPAC name is 3-azidocyclohexan-1-one.
Molecular Properties
| Compound Name | 3-azidocyclohexan-1-one |
|---|
| PubChem CID | 11217297 |
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| Molecular Formula | C6H9N3O |
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| Molecular Weight | 139.16 g/mol |
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| Exact Mass | 139.07 |
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| IUPAC Name | 3-azidocyclohexan-1-one |
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| SMILES | [N-]=[N+]=NC1CCCC(=O)C1 |
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| InChI | InChI=1S/C6H9N3O/c7-9-8-5-2-1-3-6(10)4-5/h5H,1-4H2 |
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| InChIKey | VVPPOLHGADOGBB-UHFFFAOYSA-N |
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| XLogP | 1.81 |
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| TPSA | 65.83 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 1 |
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| Heavy Atoms | 10 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 139.16 |
| LogP ≤ 5 | 1.81 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-azidocyclohexan-1-one?
The IUPAC name of 3-azidocyclohexan-1-one (CID 11217297) is 3-azidocyclohexan-1-one.
What is the SMILES notation for 3-azidocyclohexan-1-one?
The canonical SMILES for 3-azidocyclohexan-1-one is [N-]=[N+]=NC1CCCC(=O)C1.
What is the InChIKey of 3-azidocyclohexan-1-one?
The InChIKey is VVPPOLHGADOGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O/c7-9-8-5-2-1-3-6(10)4-5/h5H,1-4H2.
What are the key properties of 3-azidocyclohexan-1-one?
3-azidocyclohexan-1-one has a molecular weight of 139.16 g/mol, XLogP of 1.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azidocyclohexan-1-one is sourced from PubChem (CID 11217297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).