About 2-[2-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-methoxyphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione
2-[2-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-methoxyphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione (PubChem CID 15998593) has the molecular formula C25H16ClN3O8
and a molecular weight of 521.87 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-methoxyphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione.
Molecular Properties
| Compound Name | 2-[2-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-methoxyphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione |
|---|
| PubChem CID | 15998593 |
|---|
| Molecular Formula | C25H16ClN3O8 |
|---|
| Molecular Weight | 521.87 g/mol |
|---|
| Exact Mass | 521.06 |
|---|
| IUPAC Name | 2-[2-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-methoxyphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione |
|---|
| SMILES | COc1ccc(N2C(=O)C(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C2c2ccc3c(c2)OCO3)cc1Cl |
|---|
| InChI | InChI=1S/C25H16ClN3O8/c1-35-18-7-4-13(10-17(18)26)27-21(12-2-6-19-20(8-12)37-11-36-19)22(25(27)32)28-23(30)15-5-3-14(29(33)34)9-16(15)24(28)31/h2-10,21-22H,11H2,1H3 |
|---|
| InChIKey | DLLLYFYQCCVRMJ-UHFFFAOYSA-N |
|---|
| XLogP | 3.74 |
|---|
| TPSA | 128.52 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 521.87 |
| LogP ≤ 5 | 3.74 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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-[2-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-methoxyphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-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 2-[2-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-methoxyphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-methoxyphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione (CID 15998593) is 2-[2-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-methoxyphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-methoxyphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-methoxyphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione is COc1ccc(N2C(=O)C(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C2c2ccc3c(c2)OCO3)cc1Cl.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-methoxyphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione?
The InChIKey is DLLLYFYQCCVRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClN3O8/c1-35-18-7-4-13(10-17(18)26)27-21(12-2-6-19-20(8-12)37-11-36-19)22(25(27)32)28-23(30)15-5-3-14(29(33)34)9-16(15)24(28)31/h2-10,21-22H,11H2,1H3.
What are the key properties of 2-[2-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-methoxyphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione?
2-[2-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-methoxyphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione has a molecular weight of 521.87 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-methoxyphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione is sourced from PubChem (CID 15998593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).