About ethanol nitrate
ethanol nitrate (PubChem CID 19784822) has the molecular formula C2H6NO4-
and a molecular weight of 108.07 g/mol. Its IUPAC name is ethanol nitrate.
Molecular Properties
| Compound Name | ethanol nitrate |
|---|
| PubChem CID | 19784822 |
|---|
| Molecular Formula | C2H6NO4- |
|---|
| Molecular Weight | 108.07 g/mol |
|---|
| Exact Mass | 108.03 |
|---|
| IUPAC Name | ethanol nitrate |
|---|
| SMILES | CCO.O=[N+]([O-])[O-] |
|---|
| InChI | InChI=1S/C2H6O.NO3/c1-2-3;2-1(3)4/h3H,2H2,1H3;/q;-1 |
|---|
| InChIKey | NWIPPCMREQXKRU-UHFFFAOYSA-N |
|---|
| XLogP | -0.24 |
|---|
| TPSA | 86.43 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | |
|---|
| Heavy Atoms | 7 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 108.07 |
| LogP ≤ 5 | -0.24 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
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Frequently Asked Questions
What is the IUPAC name of ethanol nitrate?
The IUPAC name of ethanol nitrate (CID 19784822) is ethanol nitrate.
What is the SMILES notation for ethanol nitrate?
The canonical SMILES for ethanol nitrate is CCO.O=[N+]([O-])[O-].
What is the InChIKey of ethanol nitrate?
The InChIKey is NWIPPCMREQXKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6O.NO3/c1-2-3;2-1(3)4/h3H,2H2,1H3;/q;-1.
What are the key properties of ethanol nitrate?
ethanol nitrate has a molecular weight of 108.07 g/mol, XLogP of -0.24, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol nitrate is sourced from PubChem (CID 19784822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).