About 9-bromo-9-azabicyclo[3.3.1]nonane
9-bromo-9-azabicyclo[3.3.1]nonane (PubChem CID 134994091) has the molecular formula C8H14BrN
and a molecular weight of 204.11 g/mol. Its IUPAC name is 9-bromo-9-azabicyclo[3.3.1]nonane.
Molecular Properties
| Compound Name | 9-bromo-9-azabicyclo[3.3.1]nonane |
|---|
| PubChem CID | 134994091 |
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| Molecular Formula | C8H14BrN |
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| Molecular Weight | 204.11 g/mol |
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| Exact Mass | 203.03 |
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| IUPAC Name | 9-bromo-9-azabicyclo[3.3.1]nonane |
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| SMILES | BrN1C2CCCC1CCC2 |
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| InChI | InChI=1S/C8H14BrN/c9-10-7-3-1-4-8(10)6-2-5-7/h7-8H,1-6H2 |
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| InChIKey | YJSGXVXCYOTUPS-UHFFFAOYSA-N |
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| XLogP | 2.70 |
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| TPSA | 3.24 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 | 10 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 204.11 |
| LogP ≤ 5 | 2.70 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 1 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'N-halo', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 9-bromo-9-azabicyclo[3.3.1]nonane?
The IUPAC name of 9-bromo-9-azabicyclo[3.3.1]nonane (CID 134994091) is 9-bromo-9-azabicyclo[3.3.1]nonane.
What is the SMILES notation for 9-bromo-9-azabicyclo[3.3.1]nonane?
The canonical SMILES for 9-bromo-9-azabicyclo[3.3.1]nonane is BrN1C2CCCC1CCC2.
What is the InChIKey of 9-bromo-9-azabicyclo[3.3.1]nonane?
The InChIKey is YJSGXVXCYOTUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrN/c9-10-7-3-1-4-8(10)6-2-5-7/h7-8H,1-6H2.
What are the key properties of 9-bromo-9-azabicyclo[3.3.1]nonane?
9-bromo-9-azabicyclo[3.3.1]nonane has a molecular weight of 204.11 g/mol, XLogP of 2.70, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-9-azabicyclo[3.3.1]nonane is sourced from PubChem (CID 134994091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).