(2-chloro-2-oxoethyl) acetate;(2,5-dioxopyrrolidin-1-yl) 2-acetyloxyacetate;1-hydroxypyrrolidine-2,5-dione

C16H19ClN2O12 — CID 161222115

IUPAC(2-chloro-2-oxoethyl) acetate;(2,5-dioxopyrrolidin-1-yl) 2-acetyloxyacetate;1-hydroxypyrrolidine-2,5-dione
SMILESCC(=O)OCC(=O)Cl.CC(=O)OCC(=O)ON1C(=O)CCC1=O.O=C1CCC(=O)N1O
InChIInChI=1S/C8H9NO6.C4H5ClO3.C4H5NO3/c1-5(10)14-4-8(13)15-9-6(11)2-3-7(9)12;1-3(6)8-2-4(5)7;6-3-1-2-4(7)5(3)8/h2-4H2,1H3;2H2,1H3;8H,1-2H2
InChIKeyUXQOIHVEVDPONL-UHFFFAOYSA-N
MW466.78 g/mol
LogP-1.00
Rot. Bonds5

About (2-chloro-2-oxoethyl) acetate;(2,5-dioxopyrrolidin-1-yl) 2-acetyloxyacetate;1-hydroxypyrrolidine-2,5-dione

(2-chloro-2-oxoethyl) acetate;(2,5-dioxopyrrolidin-1-yl) 2-acetyloxyacetate;1-hydroxypyrrolidine-2,5-dione (PubChem CID 161222115) has the molecular formula C16H19ClN2O12 and a molecular weight of 466.78 g/mol. Its IUPAC name is (2-chloro-2-oxoethyl) acetate;(2,5-dioxopyrrolidin-1-yl) 2-acetyloxyacetate;1-hydroxypyrrolidine-2,5-dione.

Molecular Properties

Compound Name(2-chloro-2-oxoethyl) acetate;(2,5-dioxopyrrolidin-1-yl) 2-acetyloxyacetate;1-hydroxypyrrolidine-2,5-dione
PubChem CID161222115
Molecular FormulaC16H19ClN2O12
Molecular Weight466.78 g/mol
Exact Mass466.06
IUPAC Name(2-chloro-2-oxoethyl) acetate;(2,5-dioxopyrrolidin-1-yl) 2-acetyloxyacetate;1-hydroxypyrrolidine-2,5-dione
SMILESCC(=O)OCC(=O)Cl.CC(=O)OCC(=O)ON1C(=O)CCC1=O.O=C1CCC(=O)N1O
InChIInChI=1S/C8H9NO6.C4H5ClO3.C4H5NO3/c1-5(10)14-4-8(13)15-9-6(11)2-3-7(9)12;1-3(6)8-2-4(5)7;6-3-1-2-4(7)5(3)8/h2-4H2,1H3;2H2,1H3;8H,1-2H2
InChIKeyUXQOIHVEVDPONL-UHFFFAOYSA-N
XLogP-1.00
TPSA190.96 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.78
LogP ≤ 5-1.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2-chloro-2-oxoethyl) acetate;(2,5-dioxopyrrolidin-1-yl) 2-acetyloxyacetate;1-hydroxypyrrolidine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,5-dioxopyrrolidin-1-yl) 2-methoxyacetate
CID 10352427
(2,5-dioxopyrrolidin-1-yl) propanoate
CID 171533530
(2,5-dioxopyrrolidin-1-yl) 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
CID 57369360
3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-(methoxymethyl) propanedioate
CID 159591316
(2,5-dioxopyrrolidin-1-yl) 2-(ethoxymethoxy)acetate
CID 159218851
(2,5-dioxopyrrolidin-1-yl) 2-[2-(2-methoxyethoxy)ethoxy]acetate
CID 71356458
(2,5-dioxopyrrolidin-1-yl) 2-[4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]but-2-ynoxy]acetate
CID 102332025
(2,5-dioxopyrrolidin-1-yl) 5-aminopentanoate
CID 129055925
N,N-dimethylformamide;(2,5-dioxopyrrolidin-1-yl) 2-aminooxyacetate;hydrochloride
CID 131724605
bis[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethyl] propanedioate
CID 153431412
tert-butyl 2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]acetate
CID 162050928
(2,5-dioxopyrrolidin-1-yl) 6-oxoheptanoate;ethane
CID 156842096

Frequently Asked Questions

What is the IUPAC name of (2-chloro-2-oxoethyl) acetate;(2,5-dioxopyrrolidin-1-yl) 2-acetyloxyacetate;1-hydroxypyrrolidine-2,5-dione?
The IUPAC name of (2-chloro-2-oxoethyl) acetate;(2,5-dioxopyrrolidin-1-yl) 2-acetyloxyacetate;1-hydroxypyrrolidine-2,5-dione (CID 161222115) is (2-chloro-2-oxoethyl) acetate;(2,5-dioxopyrrolidin-1-yl) 2-acetyloxyacetate;1-hydroxypyrrolidine-2,5-dione.
What is the SMILES notation for (2-chloro-2-oxoethyl) acetate;(2,5-dioxopyrrolidin-1-yl) 2-acetyloxyacetate;1-hydroxypyrrolidine-2,5-dione?
The canonical SMILES for (2-chloro-2-oxoethyl) acetate;(2,5-dioxopyrrolidin-1-yl) 2-acetyloxyacetate;1-hydroxypyrrolidine-2,5-dione is CC(=O)OCC(=O)Cl.CC(=O)OCC(=O)ON1C(=O)CCC1=O.O=C1CCC(=O)N1O.
What is the InChIKey of (2-chloro-2-oxoethyl) acetate;(2,5-dioxopyrrolidin-1-yl) 2-acetyloxyacetate;1-hydroxypyrrolidine-2,5-dione?
The InChIKey is UXQOIHVEVDPONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO6.C4H5ClO3.C4H5NO3/c1-5(10)14-4-8(13)15-9-6(11)2-3-7(9)12;1-3(6)8-2-4(5)7;6-3-1-2-4(7)5(3)8/h2-4H2,1H3;2H2,1H3;8H,1-2H2.
What are the key properties of (2-chloro-2-oxoethyl) acetate;(2,5-dioxopyrrolidin-1-yl) 2-acetyloxyacetate;1-hydroxypyrrolidine-2,5-dione?
(2-chloro-2-oxoethyl) acetate;(2,5-dioxopyrrolidin-1-yl) 2-acetyloxyacetate;1-hydroxypyrrolidine-2,5-dione has a molecular weight of 466.78 g/mol, XLogP of -1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-2-oxoethyl) acetate;(2,5-dioxopyrrolidin-1-yl) 2-acetyloxyacetate;1-hydroxypyrrolidine-2,5-dione is sourced from PubChem (CID 161222115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).