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

C12H11N3O5 — CID 115541321

IUPAC1-(1-amino-1-oxopropan-2-yl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid
SMILESCC(C(N)=O)n1c(=O)c(=O)[nH]c2c(C(=O)O)cccc21
InChIInChI=1S/C12H11N3O5/c1-5(9(13)16)15-7-4-2-3-6(12(19)20)8(7)14-10(17)11(15)18/h2-5H,1H3,(H2,13,16)(H,14,17)(H,19,20)
InChIKeyGUYQCPZSTSHMHJ-UHFFFAOYSA-N
MW277.24 g/mol
LogP-0.57
Rot. Bonds3

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

1-(1-amino-1-oxopropan-2-yl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid (PubChem CID 115541321) has the molecular formula C12H11N3O5 and a molecular weight of 277.24 g/mol. Its IUPAC name is 1-(1-amino-1-oxopropan-2-yl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid.

Molecular Properties

Compound Name1-(1-amino-1-oxopropan-2-yl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid
PubChem CID115541321
Molecular FormulaC12H11N3O5
Molecular Weight277.24 g/mol
Exact Mass277.07
IUPAC Name1-(1-amino-1-oxopropan-2-yl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid
SMILESCC(C(N)=O)n1c(=O)c(=O)[nH]c2c(C(=O)O)cccc21
InChIInChI=1S/C12H11N3O5/c1-5(9(13)16)15-7-4-2-3-6(12(19)20)8(7)14-10(17)11(15)18/h2-5H,1H3,(H2,13,16)(H,14,17)(H,19,20)
InChIKeyGUYQCPZSTSHMHJ-UHFFFAOYSA-N
XLogP-0.57
TPSA135.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 5-0.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(1-amino-1-oxopropan-2-yl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid with MolForge

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Related Compounds

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
2-oxo-1-pentan-3-yl-3H-benzimidazole-4-carboxylic acid
CID 113331878
1-(1-methylcyclopentyl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid
CID 115541531
1-(1-methoxy-3-methyl-1-oxobutan-2-yl)-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541405
2-oxo-1-(1-pyridin-4-ylethyl)-3H-benzimidazole-4-carboxylic acid
CID 115541314
1-(cyclobutylmethyl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid
CID 115541301
1-(3-methoxy-3-oxopropyl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid
CID 115541354
2,3-dioxo-1-(5-oxopyrrolidin-3-yl)-4H-quinoxaline-5-carboxylic acid
CID 106189481
1-hexan-3-yl-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541446
2,3-dioxo-1-(oxolan-3-yl)-4H-quinoxaline-5-carboxylic acid
CID 115541574
1-[1-(5-chlorothiophen-2-yl)ethyl]-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541370

Frequently Asked Questions

What is the IUPAC name of 1-(1-amino-1-oxopropan-2-yl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid?
The IUPAC name of 1-(1-amino-1-oxopropan-2-yl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid (CID 115541321) is 1-(1-amino-1-oxopropan-2-yl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid.
What is the SMILES notation for 1-(1-amino-1-oxopropan-2-yl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid?
The canonical SMILES for 1-(1-amino-1-oxopropan-2-yl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid is CC(C(N)=O)n1c(=O)c(=O)[nH]c2c(C(=O)O)cccc21.
What is the InChIKey of 1-(1-amino-1-oxopropan-2-yl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid?
The InChIKey is GUYQCPZSTSHMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O5/c1-5(9(13)16)15-7-4-2-3-6(12(19)20)8(7)14-10(17)11(15)18/h2-5H,1H3,(H2,13,16)(H,14,17)(H,19,20).
What are the key properties of 1-(1-amino-1-oxopropan-2-yl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid?
1-(1-amino-1-oxopropan-2-yl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid has a molecular weight of 277.24 g/mol, XLogP of -0.57, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-amino-1-oxopropan-2-yl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid is sourced from PubChem (CID 115541321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).