About CID 19096454
CID 19096454 (PubChem CID 19096454) has the molecular formula C3H7BO2
and a molecular weight of 85.90 g/mol.
Molecular Properties
| Compound Name | CID 19096454 |
|---|
| PubChem CID | 19096454 |
|---|
| Molecular Formula | C3H7BO2 |
|---|
| Molecular Weight | 85.90 g/mol |
|---|
| Exact Mass | 86.05 |
|---|
| IUPAC Name | — |
|---|
| SMILES | [B]CC(O)CO |
|---|
| InChI | InChI=1S/C3H7BO2/c4-1-3(6)2-5/h3,5-6H,1-2H2 |
|---|
| InChIKey | JPRUKOXXAMNLPL-UHFFFAOYSA-N |
|---|
| XLogP | -1.07 |
|---|
| TPSA | 40.46 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 2 |
|---|
| Rotatable Bonds | 2 |
|---|
| Heavy Atoms | 6 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 85.90 |
| LogP ≤ 5 | -1.07 |
| H-Bond Donors ≤ 5 | 2 |
| 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 19096454?
The IUPAC name of CID 19096454 (CID 19096454) is not available.
What is the SMILES notation for CID 19096454?
The canonical SMILES for CID 19096454 is [B]CC(O)CO.
What is the InChIKey of CID 19096454?
The InChIKey is JPRUKOXXAMNLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7BO2/c4-1-3(6)2-5/h3,5-6H,1-2H2.
What are the key properties of CID 19096454?
CID 19096454 has a molecular weight of 85.90 g/mol, XLogP of -1.07, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 19096454 is sourced from PubChem (CID 19096454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).