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

C13H13N3O5 — CID 115541434

IUPAC1-(1-amino-2-methyl-1-oxopropan-2-yl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid
SMILESCC(C)(C(N)=O)n1c(=O)c(=O)[nH]c2c(C(=O)O)cccc21
InChIInChI=1S/C13H13N3O5/c1-13(2,12(14)21)16-7-5-3-4-6(11(19)20)8(7)15-9(17)10(16)18/h3-5H,1-2H3,(H2,14,21)(H,15,17)(H,19,20)
InChIKeyUADHBFCLNBXILS-UHFFFAOYSA-N
MW291.26 g/mol
LogP-0.39
Rot. Bonds3

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

1-(1-amino-2-methyl-1-oxopropan-2-yl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid (PubChem CID 115541434) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is 1-(1-amino-2-methyl-1-oxopropan-2-yl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid.

Molecular Properties

Compound Name1-(1-amino-2-methyl-1-oxopropan-2-yl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid
PubChem CID115541434
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name1-(1-amino-2-methyl-1-oxopropan-2-yl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid
SMILESCC(C)(C(N)=O)n1c(=O)c(=O)[nH]c2c(C(=O)O)cccc21
InChIInChI=1S/C13H13N3O5/c1-13(2,12(14)21)16-7-5-3-4-6(11(19)20)8(7)15-9(17)10(16)18/h3-5H,1-2H3,(H2,14,21)(H,15,17)(H,19,20)
InChIKeyUADHBFCLNBXILS-UHFFFAOYSA-N
XLogP-0.39
TPSA135.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

1-(1-amino-1-oxopropan-2-yl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid
CID 115541321
2-oxo-1-(2,4,4-trimethylpentan-2-yl)-3H-benzimidazole-4-carboxylic acid
CID 115541404
1-(4-methylpentan-2-yl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid
CID 115541310
1-(1-methylcyclopentyl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid
CID 115541531
1-(3-methoxy-3-oxopropyl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid
CID 115541354
1-(cyclobutylmethyl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid
CID 115541301
2,3-dioxo-1-(5-oxopyrrolidin-3-yl)-4H-quinoxaline-5-carboxylic acid
CID 106189481
2,3-dioxo-1-(oxolan-3-yl)-4H-quinoxaline-5-carboxylic acid
CID 115541574
2-oxo-1-pentan-3-yl-3H-benzimidazole-4-carboxylic acid
CID 113331878
1-(2,3-dimethylphenyl)-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541232
1-(1-methoxy-3-methyl-1-oxobutan-2-yl)-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541405
1-(3-methoxy-2-methylpropyl)-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541438

Frequently Asked Questions

What is the IUPAC name of 1-(1-amino-2-methyl-1-oxopropan-2-yl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid?
The IUPAC name of 1-(1-amino-2-methyl-1-oxopropan-2-yl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid (CID 115541434) is 1-(1-amino-2-methyl-1-oxopropan-2-yl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid.
What is the SMILES notation for 1-(1-amino-2-methyl-1-oxopropan-2-yl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid?
The canonical SMILES for 1-(1-amino-2-methyl-1-oxopropan-2-yl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid is CC(C)(C(N)=O)n1c(=O)c(=O)[nH]c2c(C(=O)O)cccc21.
What is the InChIKey of 1-(1-amino-2-methyl-1-oxopropan-2-yl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid?
The InChIKey is UADHBFCLNBXILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c1-13(2,12(14)21)16-7-5-3-4-6(11(19)20)8(7)15-9(17)10(16)18/h3-5H,1-2H3,(H2,14,21)(H,15,17)(H,19,20).
What are the key properties of 1-(1-amino-2-methyl-1-oxopropan-2-yl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid?
1-(1-amino-2-methyl-1-oxopropan-2-yl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid has a molecular weight of 291.26 g/mol, XLogP of -0.39, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-amino-2-methyl-1-oxopropan-2-yl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid is sourced from PubChem (CID 115541434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).