About 1-nitroethanol
1-nitroethanol (PubChem CID 22056827) has the molecular formula C2H5NO3
and a molecular weight of 91.07 g/mol. Its IUPAC name is 1-nitroethanol.
Molecular Properties
| Compound Name | 1-nitroethanol |
|---|
| PubChem CID | 22056827 |
|---|
| Molecular Formula | C2H5NO3 |
|---|
| Molecular Weight | 91.07 g/mol |
|---|
| Exact Mass | 91.03 |
|---|
| IUPAC Name | 1-nitroethanol |
|---|
| SMILES | CC(O)[N+](=O)[O-] |
|---|
| InChI | InChI=1S/C2H5NO3/c1-2(4)3(5)6/h2,4H,1H3 |
|---|
| InChIKey | VUZPGEIXNYGDJN-UHFFFAOYSA-N |
|---|
| XLogP | -0.40 |
|---|
| TPSA | 63.37 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 1 |
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| Heavy Atoms | 6 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 91.07 |
| LogP ≤ 5 | -0.40 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 1-nitroethanol?
The IUPAC name of 1-nitroethanol (CID 22056827) is 1-nitroethanol.
What is the SMILES notation for 1-nitroethanol?
The canonical SMILES for 1-nitroethanol is CC(O)[N+](=O)[O-].
What is the InChIKey of 1-nitroethanol?
The InChIKey is VUZPGEIXNYGDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H5NO3/c1-2(4)3(5)6/h2,4H,1H3.
What are the key properties of 1-nitroethanol?
1-nitroethanol has a molecular weight of 91.07 g/mol, XLogP of -0.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitroethanol is sourced from PubChem (CID 22056827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).