(2,5-dioxopyrrolidin-1-yl) 2-(4-nitrophenyl)sulfonylethyl carbonate

C13H12N2O9S — CID 14214273

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-(4-nitrophenyl)sulfonylethyl carbonate
SMILESO=C(OCCS(=O)(=O)c1ccc([N+](=O)[O-])cc1)ON1C(=O)CCC1=O
InChIInChI=1S/C13H12N2O9S/c16-11-5-6-12(17)14(11)24-13(18)23-7-8-25(21,22)10-3-1-9(2-4-10)15(19)20/h1-4H,5-8H2
InChIKeyQRNXTAUKJZVNCR-UHFFFAOYSA-N
MW372.31 g/mol
LogP0.59
Rot. Bonds6

About (2,5-dioxopyrrolidin-1-yl) 2-(4-nitrophenyl)sulfonylethyl carbonate

(2,5-dioxopyrrolidin-1-yl) 2-(4-nitrophenyl)sulfonylethyl carbonate (PubChem CID 14214273) has the molecular formula C13H12N2O9S and a molecular weight of 372.31 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-(4-nitrophenyl)sulfonylethyl carbonate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-(4-nitrophenyl)sulfonylethyl carbonate
PubChem CID14214273
Molecular FormulaC13H12N2O9S
Molecular Weight372.31 g/mol
Exact Mass372.03
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-(4-nitrophenyl)sulfonylethyl carbonate
SMILESO=C(OCCS(=O)(=O)c1ccc([N+](=O)[O-])cc1)ON1C(=O)CCC1=O
InChIInChI=1S/C13H12N2O9S/c16-11-5-6-12(17)14(11)24-13(18)23-7-8-25(21,22)10-3-1-9(2-4-10)15(19)20/h1-4H,5-8H2
InChIKeyQRNXTAUKJZVNCR-UHFFFAOYSA-N
XLogP0.59
TPSA150.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.31
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Related Compounds

2-(4-nitrophenyl)sulfonylethyl carbamoperoxoate
CID 87222562
2-O-[2-(benzenesulfonyl)ethyl] 1-O-[2-(4-nitrophenyl)ethyl] oxalate
CID 67910678
(2,5-dioxopyrrolidin-1-yl) 2-methoxyethyl carbonate
CID 59130156
(2,5-dioxopyrrolidin-1-yl) 2-phenylethyl carbonate
CID 15927737
(2,5-dioxopyrrolidin-1-yl) 2-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethylsulfinyl]ethyl carbonate
CID 175094231
(2,5-dioxopyrrolidin-1-yl) pent-4-ynyl carbonate
CID 169105698
5-(4-nitrophenyl)sulfonylpentan-1-ol
CID 54361734
2-(4-nitrobenzoyl)oxyethanesulfonic acid
CID 129061939
(2,5-dioxopyrrolidin-1-yl) 2-[[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-4-nitrophenyl]disulfanyl]-5-nitrobenzoate
CID 59806893
(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[2-(4-nitrophenyl)sulfonylethoxycarbonylamino]-5-oxopentanoic acid
CID 134920353
1-(3-bromopropylsulfonyl)-4-nitrobenzene
CID 43439252
[(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] (4-nitrophenyl)methyl carbonate
CID 59284766

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-(4-nitrophenyl)sulfonylethyl carbonate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-(4-nitrophenyl)sulfonylethyl carbonate (CID 14214273) is (2,5-dioxopyrrolidin-1-yl) 2-(4-nitrophenyl)sulfonylethyl carbonate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-(4-nitrophenyl)sulfonylethyl carbonate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-(4-nitrophenyl)sulfonylethyl carbonate is O=C(OCCS(=O)(=O)c1ccc([N+](=O)[O-])cc1)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-(4-nitrophenyl)sulfonylethyl carbonate?
The InChIKey is QRNXTAUKJZVNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O9S/c16-11-5-6-12(17)14(11)24-13(18)23-7-8-25(21,22)10-3-1-9(2-4-10)15(19)20/h1-4H,5-8H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-(4-nitrophenyl)sulfonylethyl carbonate?
(2,5-dioxopyrrolidin-1-yl) 2-(4-nitrophenyl)sulfonylethyl carbonate has a molecular weight of 372.31 g/mol, XLogP of 0.59, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2-(4-nitrophenyl)sulfonylethyl carbonate is sourced from PubChem (CID 14214273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).