4-(1-amino-1-oxopropan-2-yl)-2,3-dioxo-1H-quinoxaline-6-carboxylic acid

C12H11N3O5 — CID 82784459

IUPAC4-(1-amino-1-oxopropan-2-yl)-2,3-dioxo-1H-quinoxaline-6-carboxylic acid
SMILESCC(C(N)=O)n1c(=O)c(=O)[nH]c2ccc(C(=O)O)cc21
InChIInChI=1S/C12H11N3O5/c1-5(9(13)16)15-8-4-6(12(19)20)2-3-7(8)14-10(17)11(15)18/h2-5H,1H3,(H2,13,16)(H,14,17)(H,19,20)
InChIKeyIWSOEENXKLQVDI-UHFFFAOYSA-N
MW277.24 g/mol
LogP-0.57
Rot. Bonds3

About 4-(1-amino-1-oxopropan-2-yl)-2,3-dioxo-1H-quinoxaline-6-carboxylic acid

4-(1-amino-1-oxopropan-2-yl)-2,3-dioxo-1H-quinoxaline-6-carboxylic acid (PubChem CID 82784459) has the molecular formula C12H11N3O5 and a molecular weight of 277.24 g/mol. Its IUPAC name is 4-(1-amino-1-oxopropan-2-yl)-2,3-dioxo-1H-quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name4-(1-amino-1-oxopropan-2-yl)-2,3-dioxo-1H-quinoxaline-6-carboxylic acid
PubChem CID82784459
Molecular FormulaC12H11N3O5
Molecular Weight277.24 g/mol
Exact Mass277.07
IUPAC Name4-(1-amino-1-oxopropan-2-yl)-2,3-dioxo-1H-quinoxaline-6-carboxylic acid
SMILESCC(C(N)=O)n1c(=O)c(=O)[nH]c2ccc(C(=O)O)cc21
InChIInChI=1S/C12H11N3O5/c1-5(9(13)16)15-8-4-6(12(19)20)2-3-7(8)14-10(17)11(15)18/h2-5H,1H3,(H2,13,16)(H,14,17)(H,19,20)
InChIKeyIWSOEENXKLQVDI-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-amino-1-oxopropan-2-yl)-2,3-dioxo-1H-quinoxaline-6-carboxylic acid?
The IUPAC name of 4-(1-amino-1-oxopropan-2-yl)-2,3-dioxo-1H-quinoxaline-6-carboxylic acid (CID 82784459) is 4-(1-amino-1-oxopropan-2-yl)-2,3-dioxo-1H-quinoxaline-6-carboxylic acid.
What is the SMILES notation for 4-(1-amino-1-oxopropan-2-yl)-2,3-dioxo-1H-quinoxaline-6-carboxylic acid?
The canonical SMILES for 4-(1-amino-1-oxopropan-2-yl)-2,3-dioxo-1H-quinoxaline-6-carboxylic acid is CC(C(N)=O)n1c(=O)c(=O)[nH]c2ccc(C(=O)O)cc21.
What is the InChIKey of 4-(1-amino-1-oxopropan-2-yl)-2,3-dioxo-1H-quinoxaline-6-carboxylic acid?
The InChIKey is IWSOEENXKLQVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O5/c1-5(9(13)16)15-8-4-6(12(19)20)2-3-7(8)14-10(17)11(15)18/h2-5H,1H3,(H2,13,16)(H,14,17)(H,19,20).
What are the key properties of 4-(1-amino-1-oxopropan-2-yl)-2,3-dioxo-1H-quinoxaline-6-carboxylic acid?
4-(1-amino-1-oxopropan-2-yl)-2,3-dioxo-1H-quinoxaline-6-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 4-(1-amino-1-oxopropan-2-yl)-2,3-dioxo-1H-quinoxaline-6-carboxylic acid is sourced from PubChem (CID 82784459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).