(2,5-dioxopyrrolidin-1-yl) 2-(1-ethyl-2,5-dioxopyrrol-1-ium-1-yl)acetate

C12H13N2O6+ — CID 59237936

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-(1-ethyl-2,5-dioxopyrrol-1-ium-1-yl)acetate
SMILESCC[N+]1(CC(=O)ON2C(=O)CCC2=O)C(=O)C=CC1=O
InChIInChI=1S/C12H13N2O6/c1-2-14(10(17)5-6-11(14)18)7-12(19)20-13-8(15)3-4-9(13)16/h5-6H,2-4,7H2,1H3/q+1
InChIKeyDLINTRSFGYVUNC-UHFFFAOYSA-N
MW281.24 g/mol
LogP-0.95
Rot. Bonds4

About (2,5-dioxopyrrolidin-1-yl) 2-(1-ethyl-2,5-dioxopyrrol-1-ium-1-yl)acetate

(2,5-dioxopyrrolidin-1-yl) 2-(1-ethyl-2,5-dioxopyrrol-1-ium-1-yl)acetate (PubChem CID 59237936) has the molecular formula C12H13N2O6+ and a molecular weight of 281.24 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-(1-ethyl-2,5-dioxopyrrol-1-ium-1-yl)acetate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-(1-ethyl-2,5-dioxopyrrol-1-ium-1-yl)acetate
PubChem CID59237936
Molecular FormulaC12H13N2O6+
Molecular Weight281.24 g/mol
Exact Mass281.08
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-(1-ethyl-2,5-dioxopyrrol-1-ium-1-yl)acetate
SMILESCC[N+]1(CC(=O)ON2C(=O)CCC2=O)C(=O)C=CC1=O
InChIInChI=1S/C12H13N2O6/c1-2-14(10(17)5-6-11(14)18)7-12(19)20-13-8(15)3-4-9(13)16/h5-6H,2-4,7H2,1H3/q+1
InChIKeyDLINTRSFGYVUNC-UHFFFAOYSA-N
XLogP-0.95
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.24
LogP ≤ 5-0.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-(1-ethyl-2,5-dioxopyrrol-1-ium-1-yl)acetate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-(1-ethyl-2,5-dioxopyrrol-1-ium-1-yl)acetate (CID 59237936) is (2,5-dioxopyrrolidin-1-yl) 2-(1-ethyl-2,5-dioxopyrrol-1-ium-1-yl)acetate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-(1-ethyl-2,5-dioxopyrrol-1-ium-1-yl)acetate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-(1-ethyl-2,5-dioxopyrrol-1-ium-1-yl)acetate is CC[N+]1(CC(=O)ON2C(=O)CCC2=O)C(=O)C=CC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-(1-ethyl-2,5-dioxopyrrol-1-ium-1-yl)acetate?
The InChIKey is DLINTRSFGYVUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N2O6/c1-2-14(10(17)5-6-11(14)18)7-12(19)20-13-8(15)3-4-9(13)16/h5-6H,2-4,7H2,1H3/q+1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-(1-ethyl-2,5-dioxopyrrol-1-ium-1-yl)acetate?
(2,5-dioxopyrrolidin-1-yl) 2-(1-ethyl-2,5-dioxopyrrol-1-ium-1-yl)acetate has a molecular weight of 281.24 g/mol, XLogP of -0.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2-(1-ethyl-2,5-dioxopyrrol-1-ium-1-yl)acetate is sourced from PubChem (CID 59237936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).