About 2H-1,2-benzodiazepine-3,4-dione
2H-1,2-benzodiazepine-3,4-dione (PubChem CID 54405697) has the molecular formula C9H6N2O2
and a molecular weight of 174.16 g/mol. Its IUPAC name is 2H-1,2-benzodiazepine-3,4-dione.
Molecular Properties
| Compound Name | 2H-1,2-benzodiazepine-3,4-dione |
|---|
| PubChem CID | 54405697 |
|---|
| Molecular Formula | C9H6N2O2 |
|---|
| Molecular Weight | 174.16 g/mol |
|---|
| Exact Mass | 174.04 |
|---|
| IUPAC Name | 2H-1,2-benzodiazepine-3,4-dione |
|---|
| SMILES | O=c1cc2ccccc2n[nH]c1=O |
|---|
| InChI | InChI=1S/C9H6N2O2/c12-8-5-6-3-1-2-4-7(6)10-11-9(8)13/h1-5H,(H,11,12,13) |
|---|
| InChIKey | VQMWCYHBHMGBDP-UHFFFAOYSA-N |
|---|
| XLogP | 0.28 |
|---|
| TPSA | 62.82 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 3 |
|---|
| Rotatable Bonds | |
|---|
| Heavy Atoms | 13 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 174.16 |
| LogP ≤ 5 | 0.28 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
|---|
Analyze 2H-1,2-benzodiazepine-3,4-dione 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 2H-1,2-benzodiazepine-3,4-dione?
The IUPAC name of 2H-1,2-benzodiazepine-3,4-dione (CID 54405697) is 2H-1,2-benzodiazepine-3,4-dione.
What is the SMILES notation for 2H-1,2-benzodiazepine-3,4-dione?
The canonical SMILES for 2H-1,2-benzodiazepine-3,4-dione is O=c1cc2ccccc2n[nH]c1=O.
What is the InChIKey of 2H-1,2-benzodiazepine-3,4-dione?
The InChIKey is VQMWCYHBHMGBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O2/c12-8-5-6-3-1-2-4-7(6)10-11-9(8)13/h1-5H,(H,11,12,13).
What are the key properties of 2H-1,2-benzodiazepine-3,4-dione?
2H-1,2-benzodiazepine-3,4-dione has a molecular weight of 174.16 g/mol, XLogP of 0.28, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-1,2-benzodiazepine-3,4-dione is sourced from PubChem (CID 54405697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).