(2,5-dioxopyrrolidin-1-yl) 2-[[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-4-nitrophenyl]disulfanyl]-5-nitrobenzoate

C22H14N4O12S2 — CID 59806893

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-[[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-4-nitrophenyl]disulfanyl]-5-nitrobenzoate
SMILESO=C(ON1C(=O)CCC1=O)c1cc([N+](=O)[O-])ccc1SSc1ccc([N+](=O)[O-])cc1C(=O)ON1C(=O)CCC1=O
InChIInChI=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
InChIKeyCDIRVSUVGRYMHW-UHFFFAOYSA-N
MW590.50 g/mol
LogP2.74
Rot. Bonds9

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
PubChem CID59806893
Molecular FormulaC22H14N4O12S2
Molecular Weight590.50 g/mol
Exact Mass590.00
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-[[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-4-nitrophenyl]disulfanyl]-5-nitrobenzoate
SMILESO=C(ON1C(=O)CCC1=O)c1cc([N+](=O)[O-])ccc1SSc1ccc([N+](=O)[O-])cc1C(=O)ON1C(=O)CCC1=O
InChIInChI=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
InChIKeyCDIRVSUVGRYMHW-UHFFFAOYSA-N
XLogP2.74
TPSA213.64 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.50
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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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Related Compounds

3-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-5-nitrobenzoic acid
CID 142632601
(2,5-dioxopyrrolidin-1-yl) 5-nitro-1H-pyrrole-2-carboxylate
CID 166130159
(2,5-dioxopyrrolidin-1-yl) 6-amino-6-(2,4-dinitrophenyl)hexanoate
CID 87531206
(2,5-dioxopyrrolidin-1-yl) (4R)-4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoate
CID 124526969
2-[(2-carboxy-5-nitrophenyl)disulfanyl]-4-nitrobenzoic acid
CID 22227745
2-(2-carboxy-4-nitrophenyl)sulfanyloxysulfanyl-5-nitrobenzoic acid
CID 87533426
(2,5-dioxopyrrolidin-1-yl) 2-(4-nitrophenyl)sulfonylethyl carbonate
CID 14214273
(2,5-dioxopyrrolidin-1-yl) 2-[(2-nitrophenyl)disulfanyl]acetate
CID 121012277
(2,5-dioxopyrrolidin-1-yl) 2-amino-6-(2,4-dinitroanilino)hexanoate
CID 101223317
bis(2,5-dioxopyrrolidin-1-yl) 5-iodobenzene-1,3-dicarboxylate
CID 146663056
1-(2-methylsulfanyl-5-nitrophenyl)ethanone
CID 607341
[3-(2-hydroxy-5-nitrobenzoyl)-5-nitrophenyl]-(2-hydroxy-5-nitrophenyl)methanone
CID 166446115

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).