About 2-[(2R,3S)-2-(3-bromophenyl)-1-(3-chloro-4-methylphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione
2-[(2R,3S)-2-(3-bromophenyl)-1-(3-chloro-4-methylphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione (PubChem CID 98122341) has the molecular formula C24H15BrClN3O5
and a molecular weight of 540.76 g/mol. Its IUPAC name is 2-[(2R,3S)-2-(3-bromophenyl)-1-(3-chloro-4-methylphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione.
Molecular Properties
| Compound Name | 2-[(2R,3S)-2-(3-bromophenyl)-1-(3-chloro-4-methylphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione |
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| PubChem CID | 98122341 |
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| Molecular Formula | C24H15BrClN3O5 |
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| Molecular Weight | 540.76 g/mol |
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| Exact Mass | 538.99 |
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| IUPAC Name | 2-[(2R,3S)-2-(3-bromophenyl)-1-(3-chloro-4-methylphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione |
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| SMILES | Cc1ccc(N2C(=O)[C@@H](N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)[C@H]2c2cccc(Br)c2)cc1Cl |
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| InChI | InChI=1S/C24H15BrClN3O5/c1-12-8-9-15(11-17(12)26)27-20(13-4-2-5-14(25)10-13)21(24(27)32)28-22(30)16-6-3-7-18(29(33)34)19(16)23(28)31/h2-11,20-21H,1H3/t20-,21+/m1/s1 |
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| InChIKey | OFSBZXROHXGSFB-RTWAWAEBSA-N |
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| XLogP | 5.07 |
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| TPSA | 100.83 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 540.76 |
| LogP ≤ 5 | 5.07 |
| 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'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[(2R,3S)-2-(3-bromophenyl)-1-(3-chloro-4-methylphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione?
The IUPAC name of 2-[(2R,3S)-2-(3-bromophenyl)-1-(3-chloro-4-methylphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione (CID 98122341) is 2-[(2R,3S)-2-(3-bromophenyl)-1-(3-chloro-4-methylphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[(2R,3S)-2-(3-bromophenyl)-1-(3-chloro-4-methylphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[(2R,3S)-2-(3-bromophenyl)-1-(3-chloro-4-methylphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione is Cc1ccc(N2C(=O)[C@@H](N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)[C@H]2c2cccc(Br)c2)cc1Cl.
What is the InChIKey of 2-[(2R,3S)-2-(3-bromophenyl)-1-(3-chloro-4-methylphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione?
The InChIKey is OFSBZXROHXGSFB-RTWAWAEBSA-N. The full InChI is InChI=1S/C24H15BrClN3O5/c1-12-8-9-15(11-17(12)26)27-20(13-4-2-5-14(25)10-13)21(24(27)32)28-22(30)16-6-3-7-18(29(33)34)19(16)23(28)31/h2-11,20-21H,1H3/t20-,21+/m1/s1.
What are the key properties of 2-[(2R,3S)-2-(3-bromophenyl)-1-(3-chloro-4-methylphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione?
2-[(2R,3S)-2-(3-bromophenyl)-1-(3-chloro-4-methylphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione has a molecular weight of 540.76 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S)-2-(3-bromophenyl)-1-(3-chloro-4-methylphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione is sourced from PubChem (CID 98122341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).