1-(3-methoxy-3-oxopropyl)-2,3-dioxo-4H-quinoxaline-6-carboxylic acid

C13H12N2O6 — CID 61293728

IUPAC1-(3-methoxy-3-oxopropyl)-2,3-dioxo-4H-quinoxaline-6-carboxylic acid
SMILESCOC(=O)CCn1c(=O)c(=O)[nH]c2cc(C(=O)O)ccc21
InChIInChI=1S/C13H12N2O6/c1-21-10(16)4-5-15-9-3-2-7(13(19)20)6-8(9)14-11(17)12(15)18/h2-3,6H,4-5H2,1H3,(H,14,17)(H,19,20)
InChIKeyQNBFYRIARHWYMK-UHFFFAOYSA-N
MW292.25 g/mol
LogP-0.05
Rot. Bonds4

About 1-(3-methoxy-3-oxopropyl)-2,3-dioxo-4H-quinoxaline-6-carboxylic acid

1-(3-methoxy-3-oxopropyl)-2,3-dioxo-4H-quinoxaline-6-carboxylic acid (PubChem CID 61293728) has the molecular formula C13H12N2O6 and a molecular weight of 292.25 g/mol. Its IUPAC name is 1-(3-methoxy-3-oxopropyl)-2,3-dioxo-4H-quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name1-(3-methoxy-3-oxopropyl)-2,3-dioxo-4H-quinoxaline-6-carboxylic acid
PubChem CID61293728
Molecular FormulaC13H12N2O6
Molecular Weight292.25 g/mol
Exact Mass292.07
IUPAC Name1-(3-methoxy-3-oxopropyl)-2,3-dioxo-4H-quinoxaline-6-carboxylic acid
SMILESCOC(=O)CCn1c(=O)c(=O)[nH]c2cc(C(=O)O)ccc21
InChIInChI=1S/C13H12N2O6/c1-21-10(16)4-5-15-9-3-2-7(13(19)20)6-8(9)14-11(17)12(15)18/h2-3,6H,4-5H2,1H3,(H,14,17)(H,19,20)
InChIKeyQNBFYRIARHWYMK-UHFFFAOYSA-N
XLogP-0.05
TPSA118.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 1-(3-methoxy-3-oxopropyl)-2,3-dioxo-4H-quinoxaline-6-carboxylic acid?
The IUPAC name of 1-(3-methoxy-3-oxopropyl)-2,3-dioxo-4H-quinoxaline-6-carboxylic acid (CID 61293728) is 1-(3-methoxy-3-oxopropyl)-2,3-dioxo-4H-quinoxaline-6-carboxylic acid.
What is the SMILES notation for 1-(3-methoxy-3-oxopropyl)-2,3-dioxo-4H-quinoxaline-6-carboxylic acid?
The canonical SMILES for 1-(3-methoxy-3-oxopropyl)-2,3-dioxo-4H-quinoxaline-6-carboxylic acid is COC(=O)CCn1c(=O)c(=O)[nH]c2cc(C(=O)O)ccc21.
What is the InChIKey of 1-(3-methoxy-3-oxopropyl)-2,3-dioxo-4H-quinoxaline-6-carboxylic acid?
The InChIKey is QNBFYRIARHWYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O6/c1-21-10(16)4-5-15-9-3-2-7(13(19)20)6-8(9)14-11(17)12(15)18/h2-3,6H,4-5H2,1H3,(H,14,17)(H,19,20).
What are the key properties of 1-(3-methoxy-3-oxopropyl)-2,3-dioxo-4H-quinoxaline-6-carboxylic acid?
1-(3-methoxy-3-oxopropyl)-2,3-dioxo-4H-quinoxaline-6-carboxylic acid has a molecular weight of 292.25 g/mol, XLogP of -0.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-3-oxopropyl)-2,3-dioxo-4H-quinoxaline-6-carboxylic acid is sourced from PubChem (CID 61293728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).