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

C15H18N2O4 — CID 115541310

IUPAC1-(4-methylpentan-2-yl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid
SMILESCC(C)CC(C)n1c(=O)c(=O)[nH]c2c(C(=O)O)cccc21
InChIInChI=1S/C15H18N2O4/c1-8(2)7-9(3)17-11-6-4-5-10(15(20)21)12(11)16-13(18)14(17)19/h4-6,8-9H,7H2,1-3H3,(H,16,18)(H,20,21)
InChIKeyYBWRQTSKLWHDNR-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.00
Rot. Bonds4

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

1-(4-methylpentan-2-yl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid (PubChem CID 115541310) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 1-(4-methylpentan-2-yl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid.

Molecular Properties

Compound Name1-(4-methylpentan-2-yl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid
PubChem CID115541310
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name1-(4-methylpentan-2-yl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid
SMILESCC(C)CC(C)n1c(=O)c(=O)[nH]c2c(C(=O)O)cccc21
InChIInChI=1S/C15H18N2O4/c1-8(2)7-9(3)17-11-6-4-5-10(15(20)21)12(11)16-13(18)14(17)19/h4-6,8-9H,7H2,1-3H3,(H,16,18)(H,20,21)
InChIKeyYBWRQTSKLWHDNR-UHFFFAOYSA-N
XLogP2.00
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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-pentan-3-yl-3H-benzimidazole-4-carboxylic acid
CID 113331878
1-(1-amino-2-methyl-1-oxopropan-2-yl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid
CID 115541434
1-hexan-3-yl-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541446
1-(3-methoxy-3-oxopropyl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid
CID 115541354
1-(1-methylcyclopentyl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid
CID 115541531
2-oxo-1-(1-pyridin-4-ylethyl)-3H-benzimidazole-4-carboxylic acid
CID 115541314
4-(1-ethoxypropan-2-yl)-2,3-dioxo-1H-quinoxaline-5-carboxylic acid
CID 115931599
1-(1-methoxy-3-methyl-1-oxobutan-2-yl)-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541405
1-(cyclobutylmethyl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid
CID 115541301
1-[1-(5-chlorothiophen-2-yl)ethyl]-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541370
2-oxo-1-(2-propan-2-yloxyethyl)-3H-benzimidazole-4-carboxylic acid
CID 113450353

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpentan-2-yl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid?
The IUPAC name of 1-(4-methylpentan-2-yl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid (CID 115541310) is 1-(4-methylpentan-2-yl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid.
What is the SMILES notation for 1-(4-methylpentan-2-yl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid?
The canonical SMILES for 1-(4-methylpentan-2-yl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid is CC(C)CC(C)n1c(=O)c(=O)[nH]c2c(C(=O)O)cccc21.
What is the InChIKey of 1-(4-methylpentan-2-yl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid?
The InChIKey is YBWRQTSKLWHDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-8(2)7-9(3)17-11-6-4-5-10(15(20)21)12(11)16-13(18)14(17)19/h4-6,8-9H,7H2,1-3H3,(H,16,18)(H,20,21).
What are the key properties of 1-(4-methylpentan-2-yl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid?
1-(4-methylpentan-2-yl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid has a molecular weight of 290.32 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpentan-2-yl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid is sourced from PubChem (CID 115541310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).