2,3-dioxo-1-(5-oxopyrrolidin-3-yl)-4H-quinoxaline-5-carboxylic acid

C13H11N3O5 — CID 106189481

IUPAC2,3-dioxo-1-(5-oxopyrrolidin-3-yl)-4H-quinoxaline-5-carboxylic acid
SMILESO=C1CC(n2c(=O)c(=O)[nH]c3c(C(=O)O)cccc32)CN1
InChIInChI=1S/C13H11N3O5/c17-9-4-6(5-14-9)16-8-3-1-2-7(13(20)21)10(8)15-11(18)12(16)19/h1-3,6H,4-5H2,(H,14,17)(H,15,18)(H,20,21)
InChIKeyBMGYBABDVYFODG-UHFFFAOYSA-N
MW289.25 g/mol
LogP-0.55
Rot. Bonds2

About 2,3-dioxo-1-(5-oxopyrrolidin-3-yl)-4H-quinoxaline-5-carboxylic acid

2,3-dioxo-1-(5-oxopyrrolidin-3-yl)-4H-quinoxaline-5-carboxylic acid (PubChem CID 106189481) has the molecular formula C13H11N3O5 and a molecular weight of 289.25 g/mol. Its IUPAC name is 2,3-dioxo-1-(5-oxopyrrolidin-3-yl)-4H-quinoxaline-5-carboxylic acid.

Molecular Properties

Compound Name2,3-dioxo-1-(5-oxopyrrolidin-3-yl)-4H-quinoxaline-5-carboxylic acid
PubChem CID106189481
Molecular FormulaC13H11N3O5
Molecular Weight289.25 g/mol
Exact Mass289.07
IUPAC Name2,3-dioxo-1-(5-oxopyrrolidin-3-yl)-4H-quinoxaline-5-carboxylic acid
SMILESO=C1CC(n2c(=O)c(=O)[nH]c3c(C(=O)O)cccc32)CN1
InChIInChI=1S/C13H11N3O5/c17-9-4-6(5-14-9)16-8-3-1-2-7(13(20)21)10(8)15-11(18)12(16)19/h1-3,6H,4-5H2,(H,14,17)(H,15,18)(H,20,21)
InChIKeyBMGYBABDVYFODG-UHFFFAOYSA-N
XLogP-0.55
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dioxo-1-(5-oxopyrrolidin-3-yl)-4H-quinoxaline-5-carboxylic acid?
The IUPAC name of 2,3-dioxo-1-(5-oxopyrrolidin-3-yl)-4H-quinoxaline-5-carboxylic acid (CID 106189481) is 2,3-dioxo-1-(5-oxopyrrolidin-3-yl)-4H-quinoxaline-5-carboxylic acid.
What is the SMILES notation for 2,3-dioxo-1-(5-oxopyrrolidin-3-yl)-4H-quinoxaline-5-carboxylic acid?
The canonical SMILES for 2,3-dioxo-1-(5-oxopyrrolidin-3-yl)-4H-quinoxaline-5-carboxylic acid is O=C1CC(n2c(=O)c(=O)[nH]c3c(C(=O)O)cccc32)CN1.
What is the InChIKey of 2,3-dioxo-1-(5-oxopyrrolidin-3-yl)-4H-quinoxaline-5-carboxylic acid?
The InChIKey is BMGYBABDVYFODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O5/c17-9-4-6(5-14-9)16-8-3-1-2-7(13(20)21)10(8)15-11(18)12(16)19/h1-3,6H,4-5H2,(H,14,17)(H,15,18)(H,20,21).
What are the key properties of 2,3-dioxo-1-(5-oxopyrrolidin-3-yl)-4H-quinoxaline-5-carboxylic acid?
2,3-dioxo-1-(5-oxopyrrolidin-3-yl)-4H-quinoxaline-5-carboxylic acid has a molecular weight of 289.25 g/mol, XLogP of -0.55, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dioxo-1-(5-oxopyrrolidin-3-yl)-4H-quinoxaline-5-carboxylic acid is sourced from PubChem (CID 106189481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).