About CID 174412738
CID 174412738 (PubChem CID 174412738) has the molecular formula C9H16B3Br
and a molecular weight of 236.57 g/mol.
Molecular Properties
| Compound Name | CID 174412738 |
|---|
| PubChem CID | 174412738 |
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| Molecular Formula | C9H16B3Br |
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| Molecular Weight | 236.57 g/mol |
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| Exact Mass | 236.07 |
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| IUPAC Name | — |
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| SMILES | BrC12CCC(CC1)C2.[B][B][B]CC |
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| InChI | InChI=1S/C7H11Br.C2H5B3/c8-7-3-1-6(5-7)2-4-7;1-2-4-5-3/h6H,1-5H2;2H2,1H3 |
|---|
| InChIKey | JUMAOPAVLILBGA-UHFFFAOYSA-N |
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| XLogP | 2.55 |
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| TPSA | 0.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 13 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 236.57 |
| LogP ≤ 5 | 2.55 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 174412738?
The IUPAC name of CID 174412738 (CID 174412738) is not available.
What is the SMILES notation for CID 174412738?
The canonical SMILES for CID 174412738 is BrC12CCC(CC1)C2.[B][B][B]CC.
What is the InChIKey of CID 174412738?
The InChIKey is JUMAOPAVLILBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11Br.C2H5B3/c8-7-3-1-6(5-7)2-4-7;1-2-4-5-3/h6H,1-5H2;2H2,1H3.
What are the key properties of CID 174412738?
CID 174412738 has a molecular weight of 236.57 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174412738 is sourced from PubChem (CID 174412738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).