About CID 53232340
CID 53232340 (PubChem CID 53232340) has the molecular formula C12H17BN
and a molecular weight of 187.09 g/mol.
Molecular Properties
| Compound Name | CID 53232340 |
|---|
| PubChem CID | 53232340 |
|---|
| Molecular Formula | C12H17BN |
|---|
| Molecular Weight | 187.09 g/mol |
|---|
| Exact Mass | 187.15 |
|---|
| IUPAC Name | — |
|---|
| SMILES | [2H][C@@H]1[C@H](c2ccccc2)N1C(C)(C)C.[B] |
|---|
| InChI | InChI=1S/C12H17N.B/c1-12(2,3)13-9-11(13)10-7-5-4-6-8-10;/h4-8,11H,9H2,1-3H3;/t11-,13?;/m1./s1/i9D;/t9-,11-,13?; |
|---|
| InChIKey | GENKMEJMHGOVQY-CLNNOIQMSA-N |
|---|
| XLogP | 2.46 |
|---|
| TPSA | 3.01 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 1 |
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| Rotatable Bonds | 1 |
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| Heavy Atoms | 14 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 187.09 |
| LogP ≤ 5 | 2.46 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 1 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 53232340?
The IUPAC name of CID 53232340 (CID 53232340) is not available.
What is the SMILES notation for CID 53232340?
The canonical SMILES for CID 53232340 is [2H][C@@H]1[C@H](c2ccccc2)N1C(C)(C)C.[B].
What is the InChIKey of CID 53232340?
The InChIKey is GENKMEJMHGOVQY-CLNNOIQMSA-N. The full InChI is InChI=1S/C12H17N.B/c1-12(2,3)13-9-11(13)10-7-5-4-6-8-10;/h4-8,11H,9H2,1-3H3;/t11-,13?;/m1./s1/i9D;/t9-,11-,13?;.
What are the key properties of CID 53232340?
CID 53232340 has a molecular weight of 187.09 g/mol, XLogP of 2.46, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 53232340 is sourced from PubChem (CID 53232340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).