About (2,5-dioxopyrrolidin-1-yl) 2-[[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-4-nitrophenyl]disulfanyl]-5-nitrobenzoate
(2,5-dioxopyrrolidin-1-yl) 2-[[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-4-nitrophenyl]disulfanyl]-5-nitrobenzoate (PubChem CID 59806893) has the molecular formula C22H14N4O12S2
and a molecular weight of 590.50 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-[[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-4-nitrophenyl]disulfanyl]-5-nitrobenzoate.
Molecular Properties
| Compound Name | (2,5-dioxopyrrolidin-1-yl) 2-[[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-4-nitrophenyl]disulfanyl]-5-nitrobenzoate |
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| PubChem CID | 59806893 |
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| Molecular Formula | C22H14N4O12S2 |
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| Molecular Weight | 590.50 g/mol |
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| Exact Mass | 590.00 |
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| IUPAC Name | (2,5-dioxopyrrolidin-1-yl) 2-[[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-4-nitrophenyl]disulfanyl]-5-nitrobenzoate |
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| SMILES | O=C(ON1C(=O)CCC1=O)c1cc([N+](=O)[O-])ccc1SSc1ccc([N+](=O)[O-])cc1C(=O)ON1C(=O)CCC1=O |
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| InChI | InChI=1S/C22H14N4O12S2/c27-17-5-6-18(28)23(17)37-21(31)13-9-11(25(33)34)1-3-15(13)39-40-16-4-2-12(26(35)36)10-14(16)22(32)38-24-19(29)7-8-20(24)30/h1-4,9-10H,5-8H2 |
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| InChIKey | CDIRVSUVGRYMHW-UHFFFAOYSA-N |
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| XLogP | 2.74 |
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| TPSA | 213.64 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 14 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 590.50 |
| LogP ≤ 5 | 2.74 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 14 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'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 (2,5-dioxopyrrolidin-1-yl) 2-[[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-4-nitrophenyl]disulfanyl]-5-nitrobenzoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-4-nitrophenyl]disulfanyl]-5-nitrobenzoate (CID 59806893) is (2,5-dioxopyrrolidin-1-yl) 2-[[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-4-nitrophenyl]disulfanyl]-5-nitrobenzoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-[[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-4-nitrophenyl]disulfanyl]-5-nitrobenzoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-[[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-4-nitrophenyl]disulfanyl]-5-nitrobenzoate is O=C(ON1C(=O)CCC1=O)c1cc([N+](=O)[O-])ccc1SSc1ccc([N+](=O)[O-])cc1C(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-[[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-4-nitrophenyl]disulfanyl]-5-nitrobenzoate?
The InChIKey is CDIRVSUVGRYMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N4O12S2/c27-17-5-6-18(28)23(17)37-21(31)13-9-11(25(33)34)1-3-15(13)39-40-16-4-2-12(26(35)36)10-14(16)22(32)38-24-19(29)7-8-20(24)30/h1-4,9-10H,5-8H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-[[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-4-nitrophenyl]disulfanyl]-5-nitrobenzoate?
(2,5-dioxopyrrolidin-1-yl) 2-[[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-4-nitrophenyl]disulfanyl]-5-nitrobenzoate has a molecular weight of 590.50 g/mol, XLogP of 2.74, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2-[[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-4-nitrophenyl]disulfanyl]-5-nitrobenzoate is sourced from PubChem (CID 59806893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).