4-(3-methoxy-3-oxopropyl)-2,3-dioxo-1H-quinoxaline-5-carboxylic acid

C13H12N2O6 — CID 115931542

IUPAC4-(3-methoxy-3-oxopropyl)-2,3-dioxo-1H-quinoxaline-5-carboxylic acid
SMILESCOC(=O)CCn1c(=O)c(=O)[nH]c2cccc(C(=O)O)c21
InChIInChI=1S/C13H12N2O6/c1-21-9(16)5-6-15-10-7(13(19)20)3-2-4-8(10)14-11(17)12(15)18/h2-4H,5-6H2,1H3,(H,14,17)(H,19,20)
InChIKeyOSLXIPXVRKHHQA-UHFFFAOYSA-N
MW292.25 g/mol
LogP-0.05
Rot. Bonds4

About 4-(3-methoxy-3-oxopropyl)-2,3-dioxo-1H-quinoxaline-5-carboxylic acid

4-(3-methoxy-3-oxopropyl)-2,3-dioxo-1H-quinoxaline-5-carboxylic acid (PubChem CID 115931542) has the molecular formula C13H12N2O6 and a molecular weight of 292.25 g/mol. Its IUPAC name is 4-(3-methoxy-3-oxopropyl)-2,3-dioxo-1H-quinoxaline-5-carboxylic acid.

Molecular Properties

Compound Name4-(3-methoxy-3-oxopropyl)-2,3-dioxo-1H-quinoxaline-5-carboxylic acid
PubChem CID115931542
Molecular FormulaC13H12N2O6
Molecular Weight292.25 g/mol
Exact Mass292.07
IUPAC Name4-(3-methoxy-3-oxopropyl)-2,3-dioxo-1H-quinoxaline-5-carboxylic acid
SMILESCOC(=O)CCn1c(=O)c(=O)[nH]c2cccc(C(=O)O)c21
InChIInChI=1S/C13H12N2O6/c1-21-9(16)5-6-15-10-7(13(19)20)3-2-4-8(10)14-11(17)12(15)18/h2-4H,5-6H2,1H3,(H,14,17)(H,19,20)
InChIKeyOSLXIPXVRKHHQA-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'}

Analyze 4-(3-methoxy-3-oxopropyl)-2,3-dioxo-1H-quinoxaline-5-carboxylic acid with MolForge

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Related Compounds

1-(3-methoxy-3-oxopropyl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid
CID 115541354
4-[2-(carbamoylamino)ethyl]-2,3-dioxo-1H-quinoxaline-5-carboxylic acid
CID 115931765
4-(2,2-dimethylpropyl)-2,3-dioxo-1H-quinoxaline-5-carboxylic acid
CID 115931540
4-(3-methoxy-2-methylpropyl)-2,3-dioxo-1H-quinoxaline-5-carboxylic acid
CID 115931619
1-(3-methoxy-3-oxopropyl)-2,3-dioxo-4H-quinoxaline-6-carboxylic acid
CID 61293728
3-(2-methylpropyl)-2-oxo-1H-benzimidazole-4-carboxylic acid
CID 112576480
4-(1-ethoxypropan-2-yl)-2,3-dioxo-1H-quinoxaline-5-carboxylic acid
CID 115931599
3-(2-methylsulfanylpropyl)-2-oxo-1H-benzimidazole-4-carboxylic acid
CID 113466586
1-(3-methoxy-3-oxopropyl)benzotriazole-4-carboxylic acid
CID 113331954
4-(1-cyclopropylethyl)-2,3-dioxo-1H-quinoxaline-5-carboxylic acid
CID 115931509
1-(4-methoxy-4-oxobutyl)indole-7-carboxylic acid
CID 102911584
3-(3-amino-2,2-dimethyl-3-oxopropyl)-2-oxo-1H-benzimidazole-4-carboxylic acid
CID 106277630

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxy-3-oxopropyl)-2,3-dioxo-1H-quinoxaline-5-carboxylic acid?
The IUPAC name of 4-(3-methoxy-3-oxopropyl)-2,3-dioxo-1H-quinoxaline-5-carboxylic acid (CID 115931542) is 4-(3-methoxy-3-oxopropyl)-2,3-dioxo-1H-quinoxaline-5-carboxylic acid.
What is the SMILES notation for 4-(3-methoxy-3-oxopropyl)-2,3-dioxo-1H-quinoxaline-5-carboxylic acid?
The canonical SMILES for 4-(3-methoxy-3-oxopropyl)-2,3-dioxo-1H-quinoxaline-5-carboxylic acid is COC(=O)CCn1c(=O)c(=O)[nH]c2cccc(C(=O)O)c21.
What is the InChIKey of 4-(3-methoxy-3-oxopropyl)-2,3-dioxo-1H-quinoxaline-5-carboxylic acid?
The InChIKey is OSLXIPXVRKHHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O6/c1-21-9(16)5-6-15-10-7(13(19)20)3-2-4-8(10)14-11(17)12(15)18/h2-4H,5-6H2,1H3,(H,14,17)(H,19,20).
What are the key properties of 4-(3-methoxy-3-oxopropyl)-2,3-dioxo-1H-quinoxaline-5-carboxylic acid?
4-(3-methoxy-3-oxopropyl)-2,3-dioxo-1H-quinoxaline-5-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 4-(3-methoxy-3-oxopropyl)-2,3-dioxo-1H-quinoxaline-5-carboxylic acid is sourced from PubChem (CID 115931542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).