About 1,3-dioxido-1H-imidazole-1,3-diium
1,3-dioxido-1H-imidazole-1,3-diium (PubChem CID 18331447) has the molecular formula C3H4N2O2
and a molecular weight of 100.08 g/mol. Its IUPAC name is 1,3-dioxido-1H-imidazole-1,3-diium.
Molecular Properties
| Compound Name | 1,3-dioxido-1H-imidazole-1,3-diium |
|---|
| PubChem CID | 18331447 |
|---|
| Molecular Formula | C3H4N2O2 |
|---|
| Molecular Weight | 100.08 g/mol |
|---|
| Exact Mass | 100.03 |
|---|
| IUPAC Name | 1,3-dioxido-1H-imidazole-1,3-diium |
|---|
| SMILES | [O-][N+]1=C[NH+]([O-])C=C1 |
|---|
| InChI | InChI=1S/C3H4N2O2/c6-4-1-2-5(7)3-4/h1-4H |
|---|
| InChIKey | FTCVOGSWZHMYAW-UHFFFAOYSA-N |
|---|
| XLogP | -1.61 |
|---|
| TPSA | 53.57 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 2 |
|---|
| Rotatable Bonds | |
|---|
| Heavy Atoms | 7 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 100.08 |
| LogP ≤ 5 | -1.61 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
|---|
Analyze 1,3-dioxido-1H-imidazole-1,3-diium 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 1,3-dioxido-1H-imidazole-1,3-diium?
The IUPAC name of 1,3-dioxido-1H-imidazole-1,3-diium (CID 18331447) is 1,3-dioxido-1H-imidazole-1,3-diium.
What is the SMILES notation for 1,3-dioxido-1H-imidazole-1,3-diium?
The canonical SMILES for 1,3-dioxido-1H-imidazole-1,3-diium is [O-][N+]1=C[NH+]([O-])C=C1.
What is the InChIKey of 1,3-dioxido-1H-imidazole-1,3-diium?
The InChIKey is FTCVOGSWZHMYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4N2O2/c6-4-1-2-5(7)3-4/h1-4H.
What are the key properties of 1,3-dioxido-1H-imidazole-1,3-diium?
1,3-dioxido-1H-imidazole-1,3-diium has a molecular weight of 100.08 g/mol, XLogP of -1.61, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxido-1H-imidazole-1,3-diium is sourced from PubChem (CID 18331447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).