About CID 89132061
CID 89132061 (PubChem CID 89132061) has the molecular formula C9H6B2N2
and a molecular weight of 163.78 g/mol.
Molecular Properties
| Compound Name | CID 89132061 |
|---|
| PubChem CID | 89132061 |
|---|
| Molecular Formula | C9H6B2N2 |
|---|
| Molecular Weight | 163.78 g/mol |
|---|
| Exact Mass | 164.07 |
|---|
| IUPAC Name | — |
|---|
| SMILES | [B]c1ccc([B])c2nc(C)cnc12 |
|---|
| InChI | InChI=1S/C9H6B2N2/c1-5-4-12-8-6(10)2-3-7(11)9(8)13-5/h2-4H,1H3 |
|---|
| InChIKey | JJMCQGCCUQILIB-UHFFFAOYSA-N |
|---|
| XLogP | -0.47 |
|---|
| TPSA | 25.78 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 2 |
|---|
| Rotatable Bonds | |
|---|
| Heavy Atoms | 13 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 163.78 |
| LogP ≤ 5 | -0.47 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
|---|
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Frequently Asked Questions
What is the IUPAC name of CID 89132061?
The IUPAC name of CID 89132061 (CID 89132061) is not available.
What is the SMILES notation for CID 89132061?
The canonical SMILES for CID 89132061 is [B]c1ccc([B])c2nc(C)cnc12.
What is the InChIKey of CID 89132061?
The InChIKey is JJMCQGCCUQILIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6B2N2/c1-5-4-12-8-6(10)2-3-7(11)9(8)13-5/h2-4H,1H3.
What are the key properties of CID 89132061?
CID 89132061 has a molecular weight of 163.78 g/mol, XLogP of -0.47, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89132061 is sourced from PubChem (CID 89132061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).