(2,5-dioxopyrrolidin-1-yl) 2-[(2-nitrophenyl)disulfanyl]acetate

C12H10N2O6S2 — CID 121012277

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-[(2-nitrophenyl)disulfanyl]acetate
SMILESO=C(CSSc1ccccc1[N+](=O)[O-])ON1C(=O)CCC1=O
InChIInChI=1S/C12H10N2O6S2/c15-10-5-6-11(16)13(10)20-12(17)7-21-22-9-4-2-1-3-8(9)14(18)19/h1-4H,5-7H2
InChIKeyPRKGHUOCTDFYTB-UHFFFAOYSA-N
MW342.35 g/mol
LogP1.94
Rot. Bonds6

About (2,5-dioxopyrrolidin-1-yl) 2-[(2-nitrophenyl)disulfanyl]acetate

(2,5-dioxopyrrolidin-1-yl) 2-[(2-nitrophenyl)disulfanyl]acetate (PubChem CID 121012277) has the molecular formula C12H10N2O6S2 and a molecular weight of 342.35 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-[(2-nitrophenyl)disulfanyl]acetate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-[(2-nitrophenyl)disulfanyl]acetate
PubChem CID121012277
Molecular FormulaC12H10N2O6S2
Molecular Weight342.35 g/mol
Exact Mass342.00
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-[(2-nitrophenyl)disulfanyl]acetate
SMILESO=C(CSSc1ccccc1[N+](=O)[O-])ON1C(=O)CCC1=O
InChIInChI=1S/C12H10N2O6S2/c15-10-5-6-11(16)13(10)20-12(17)7-21-22-9-4-2-1-3-8(9)14(18)19/h1-4H,5-7H2
InChIKeyPRKGHUOCTDFYTB-UHFFFAOYSA-N
XLogP1.94
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl 2-[(2-nitrophenyl)sulfanylamino]butanedioate
CID 21405483
(2,5-dioxopyrrolidin-1-yl) 2-(2-propan-2-ylphenyl)sulfanylacetate
CID 155271019
1-nitro-2-(2-phenylethyldisulfanyl)benzene
CID 23067503
(2,6-dinitrophenyl) 10-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]acridin-10-ium-9-carboxylate
CID 11614645
(2,5-dioxopyrrolidin-1-yl) 6-amino-6-(2,4-dinitrophenyl)hexanoate
CID 87531206
1-(2-nitrophenyl)sulfanylpropan-2-one
CID 822986
(2,5-dioxopyrrolidin-1-yl) 2-[[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-4-nitrophenyl]disulfanyl]-5-nitrobenzoate
CID 59806893
2-[[2-[(2-nitrophenyl)disulfanyl]-1-phenylethoxy]carbonylamino]acetic acid
CID 10386728
(4-nitrophenyl) 2-(2-nitrophenyl)sulfanylacetate
CID 4510777
[(2S)-butan-2-yl] 2-(2-nitrophenyl)sulfanylacetate
CID 887305
(2S)-5-methoxy-2-[(2-nitrophenyl)sulfanylamino]-5-oxopentanoic acid
CID 71404794
(2,5-dioxopyrrolidin-1-yl) 3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoate
CID 10497965

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[(2-nitrophenyl)disulfanyl]acetate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[(2-nitrophenyl)disulfanyl]acetate (CID 121012277) is (2,5-dioxopyrrolidin-1-yl) 2-[(2-nitrophenyl)disulfanyl]acetate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-[(2-nitrophenyl)disulfanyl]acetate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-[(2-nitrophenyl)disulfanyl]acetate is O=C(CSSc1ccccc1[N+](=O)[O-])ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-[(2-nitrophenyl)disulfanyl]acetate?
The InChIKey is PRKGHUOCTDFYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O6S2/c15-10-5-6-11(16)13(10)20-12(17)7-21-22-9-4-2-1-3-8(9)14(18)19/h1-4H,5-7H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-[(2-nitrophenyl)disulfanyl]acetate?
(2,5-dioxopyrrolidin-1-yl) 2-[(2-nitrophenyl)disulfanyl]acetate has a molecular weight of 342.35 g/mol, XLogP of 1.94, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2-[(2-nitrophenyl)disulfanyl]acetate is sourced from PubChem (CID 121012277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).