About (2,5-dioxopyrrolidin-1-yl)methyl nitrate
(2,5-dioxopyrrolidin-1-yl)methyl nitrate (PubChem CID 15341325) has the molecular formula C5H6N2O5
and a molecular weight of 174.11 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl)methyl nitrate.
Molecular Properties
| Compound Name | (2,5-dioxopyrrolidin-1-yl)methyl nitrate |
|---|
| PubChem CID | 15341325 |
|---|
| Molecular Formula | C5H6N2O5 |
|---|
| Molecular Weight | 174.11 g/mol |
|---|
| Exact Mass | 174.03 |
|---|
| IUPAC Name | (2,5-dioxopyrrolidin-1-yl)methyl nitrate |
|---|
| SMILES | O=C1CCC(=O)N1CO[N+](=O)[O-] |
|---|
| InChI | InChI=1S/C5H6N2O5/c8-4-1-2-5(9)6(4)3-12-7(10)11/h1-3H2 |
|---|
| InChIKey | HNJQJXHAEBCGSP-UHFFFAOYSA-N |
|---|
| XLogP | -0.70 |
|---|
| TPSA | 89.75 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 3 |
|---|
| Heavy Atoms | 12 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 174.11 |
| LogP ≤ 5 | -0.70 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
|---|
Analyze (2,5-dioxopyrrolidin-1-yl)methyl nitrate with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl)methyl nitrate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl)methyl nitrate (CID 15341325) is (2,5-dioxopyrrolidin-1-yl)methyl nitrate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl)methyl nitrate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl)methyl nitrate is O=C1CCC(=O)N1CO[N+](=O)[O-].
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl)methyl nitrate?
The InChIKey is HNJQJXHAEBCGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O5/c8-4-1-2-5(9)6(4)3-12-7(10)11/h1-3H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl)methyl nitrate?
(2,5-dioxopyrrolidin-1-yl)methyl nitrate has a molecular weight of 174.11 g/mol, XLogP of -0.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl)methyl nitrate is sourced from PubChem (CID 15341325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).