About CID 140801860
CID 140801860 (PubChem CID 140801860) has the molecular formula C5H12BN2+
and a molecular weight of 110.98 g/mol.
Molecular Properties
| Compound Name | CID 140801860 |
|---|
| PubChem CID | 140801860 |
|---|
| Molecular Formula | C5H12BN2+ |
|---|
| Molecular Weight | 110.98 g/mol |
|---|
| Exact Mass | 111.11 |
|---|
| IUPAC Name | — |
|---|
| SMILES | [B]C(N(C)C)=[N+](C)C |
|---|
| InChI | InChI=1S/C5H12BN2/c1-7(2)5(6)8(3)4/h1-4H3/q+1 |
|---|
| InChIKey | ILHYCALUSYXHAP-UHFFFAOYSA-N |
|---|
| XLogP | -0.66 |
|---|
| TPSA | 6.25 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | |
|---|
| Rotatable Bonds | |
|---|
| Heavy Atoms | 8 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 110.98 |
| LogP ≤ 5 | -0.66 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
|---|
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Frequently Asked Questions
What is the IUPAC name of CID 140801860?
The IUPAC name of CID 140801860 (CID 140801860) is not available.
What is the SMILES notation for CID 140801860?
The canonical SMILES for CID 140801860 is [B]C(N(C)C)=[N+](C)C.
What is the InChIKey of CID 140801860?
The InChIKey is ILHYCALUSYXHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12BN2/c1-7(2)5(6)8(3)4/h1-4H3/q+1.
What are the key properties of CID 140801860?
CID 140801860 has a molecular weight of 110.98 g/mol, XLogP of -0.66, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140801860 is sourced from PubChem (CID 140801860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).