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

C13H12N2O6 — CID 115541354

IUPAC1-(3-methoxy-3-oxopropyl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid
SMILESCOC(=O)CCn1c(=O)c(=O)[nH]c2c(C(=O)O)cccc21
InChIInChI=1S/C13H12N2O6/c1-21-9(16)5-6-15-8-4-2-3-7(13(19)20)10(8)14-11(17)12(15)18/h2-4H,5-6H2,1H3,(H,14,17)(H,19,20)
InChIKeyVYOACQGZOIAKRL-UHFFFAOYSA-N
MW292.25 g/mol
LogP-0.05
Rot. Bonds4

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

1-(3-methoxy-3-oxopropyl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid (PubChem CID 115541354) 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-5-carboxylic acid.

Molecular Properties

Compound Name1-(3-methoxy-3-oxopropyl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid
PubChem CID115541354
Molecular FormulaC13H12N2O6
Molecular Weight292.25 g/mol
Exact Mass292.07
IUPAC Name1-(3-methoxy-3-oxopropyl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid
SMILESCOC(=O)CCn1c(=O)c(=O)[nH]c2c(C(=O)O)cccc21
InChIInChI=1S/C13H12N2O6/c1-21-9(16)5-6-15-8-4-2-3-7(13(19)20)10(8)14-11(17)12(15)18/h2-4H,5-6H2,1H3,(H,14,17)(H,19,20)
InChIKeyVYOACQGZOIAKRL-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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Related Compounds

4-(3-methoxy-3-oxopropyl)-2,3-dioxo-1H-quinoxaline-5-carboxylic acid
CID 115931542
1-(3-methoxy-3-oxopropyl)-2,3-dioxo-4H-quinoxaline-6-carboxylic acid
CID 61293728
1-(cyclobutylmethyl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid
CID 115541301
1-(4-methylpentan-2-yl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid
CID 115541310
1-(1-amino-2-methyl-1-oxopropan-2-yl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid
CID 115541434
1-(3-methoxy-2-methylpropyl)-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541438
2-oxo-1-(2-propan-2-yloxyethyl)-3H-benzimidazole-4-carboxylic acid
CID 113450353
1-(3-methoxy-3-oxopropyl)benzotriazole-4-carboxylic acid
CID 113331954
1-(1-amino-1-oxopropan-2-yl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid
CID 115541321
1-[2-[methyl(propan-2-yl)amino]ethyl]-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541462
1-(1-methylcyclopentyl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid
CID 115541531
1-[2-(ethylamino)-2-oxoethyl]-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 113331892

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-3-oxopropyl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid?
The IUPAC name of 1-(3-methoxy-3-oxopropyl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid (CID 115541354) is 1-(3-methoxy-3-oxopropyl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid.
What is the SMILES notation for 1-(3-methoxy-3-oxopropyl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid?
The canonical SMILES for 1-(3-methoxy-3-oxopropyl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid is COC(=O)CCn1c(=O)c(=O)[nH]c2c(C(=O)O)cccc21.
What is the InChIKey of 1-(3-methoxy-3-oxopropyl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid?
The InChIKey is VYOACQGZOIAKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O6/c1-21-9(16)5-6-15-8-4-2-3-7(13(19)20)10(8)14-11(17)12(15)18/h2-4H,5-6H2,1H3,(H,14,17)(H,19,20).
What are the key properties of 1-(3-methoxy-3-oxopropyl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid?
1-(3-methoxy-3-oxopropyl)-2,3-dioxo-4H-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 1-(3-methoxy-3-oxopropyl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid is sourced from PubChem (CID 115541354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).