About 2-[2-(5-bromo-2-methoxyphenyl)-1-(3-chloro-2-methylphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione
2-[2-(5-bromo-2-methoxyphenyl)-1-(3-chloro-2-methylphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione (PubChem CID 6617930) has the molecular formula C25H17BrClN3O6
and a molecular weight of 570.78 g/mol. Its IUPAC name is 2-[2-(5-bromo-2-methoxyphenyl)-1-(3-chloro-2-methylphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione.
Molecular Properties
| Compound Name | 2-[2-(5-bromo-2-methoxyphenyl)-1-(3-chloro-2-methylphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione |
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| PubChem CID | 6617930 |
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| Molecular Formula | C25H17BrClN3O6 |
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| Molecular Weight | 570.78 g/mol |
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| Exact Mass | 569.00 |
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| IUPAC Name | 2-[2-(5-bromo-2-methoxyphenyl)-1-(3-chloro-2-methylphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione |
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| SMILES | COc1ccc(Br)cc1C1C(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)N1c1cccc(Cl)c1C |
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| InChI | InChI=1S/C25H17BrClN3O6/c1-12-16(27)6-4-7-17(12)28-21(15-11-13(26)9-10-19(15)36-2)22(25(28)33)29-23(31)14-5-3-8-18(30(34)35)20(14)24(29)32/h3-11,21-22H,1-2H3 |
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| InChIKey | KNZABRBTVXEQDG-UHFFFAOYSA-N |
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| XLogP | 5.08 |
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| TPSA | 110.06 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 570.78 |
| LogP ≤ 5 | 5.08 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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-[2-(5-bromo-2-methoxyphenyl)-1-(3-chloro-2-methylphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione?
The IUPAC name of 2-[2-(5-bromo-2-methoxyphenyl)-1-(3-chloro-2-methylphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione (CID 6617930) is 2-[2-(5-bromo-2-methoxyphenyl)-1-(3-chloro-2-methylphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[2-(5-bromo-2-methoxyphenyl)-1-(3-chloro-2-methylphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[2-(5-bromo-2-methoxyphenyl)-1-(3-chloro-2-methylphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione is COc1ccc(Br)cc1C1C(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)N1c1cccc(Cl)c1C.
What is the InChIKey of 2-[2-(5-bromo-2-methoxyphenyl)-1-(3-chloro-2-methylphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione?
The InChIKey is KNZABRBTVXEQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17BrClN3O6/c1-12-16(27)6-4-7-17(12)28-21(15-11-13(26)9-10-19(15)36-2)22(25(28)33)29-23(31)14-5-3-8-18(30(34)35)20(14)24(29)32/h3-11,21-22H,1-2H3.
What are the key properties of 2-[2-(5-bromo-2-methoxyphenyl)-1-(3-chloro-2-methylphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione?
2-[2-(5-bromo-2-methoxyphenyl)-1-(3-chloro-2-methylphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione has a molecular weight of 570.78 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-bromo-2-methoxyphenyl)-1-(3-chloro-2-methylphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione is sourced from PubChem (CID 6617930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).