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

C14H16N2O4 — CID 115931540

IUPAC4-(2,2-dimethylpropyl)-2,3-dioxo-1H-quinoxaline-5-carboxylic acid
SMILESCC(C)(C)Cn1c(=O)c(=O)[nH]c2cccc(C(=O)O)c21
InChIInChI=1S/C14H16N2O4/c1-14(2,3)7-16-10-8(13(19)20)5-4-6-9(10)15-11(17)12(16)18/h4-6H,7H2,1-3H3,(H,15,17)(H,19,20)
InChIKeyRXHXJQNZMPMVEL-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.43
Rot. Bonds2

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

4-(2,2-dimethylpropyl)-2,3-dioxo-1H-quinoxaline-5-carboxylic acid (PubChem CID 115931540) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 4-(2,2-dimethylpropyl)-2,3-dioxo-1H-quinoxaline-5-carboxylic acid.

Molecular Properties

Compound Name4-(2,2-dimethylpropyl)-2,3-dioxo-1H-quinoxaline-5-carboxylic acid
PubChem CID115931540
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name4-(2,2-dimethylpropyl)-2,3-dioxo-1H-quinoxaline-5-carboxylic acid
SMILESCC(C)(C)Cn1c(=O)c(=O)[nH]c2cccc(C(=O)O)c21
InChIInChI=1S/C14H16N2O4/c1-14(2,3)7-16-10-8(13(19)20)5-4-6-9(10)15-11(17)12(16)18/h4-6H,7H2,1-3H3,(H,15,17)(H,19,20)
InChIKeyRXHXJQNZMPMVEL-UHFFFAOYSA-N
XLogP1.43
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.43
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

4-(3-methoxy-3-oxopropyl)-2,3-dioxo-1H-quinoxaline-5-carboxylic acid
CID 115931542
3-(3-amino-2,2-dimethyl-3-oxopropyl)-2-oxo-1H-benzimidazole-4-carboxylic acid
CID 106277630
4-(3-methoxy-2-methylpropyl)-2,3-dioxo-1H-quinoxaline-5-carboxylic acid
CID 115931619
4-[2-(carbamoylamino)ethyl]-2,3-dioxo-1H-quinoxaline-5-carboxylic acid
CID 115931765
3-(2-methylpropyl)-2-oxo-1H-benzimidazole-4-carboxylic acid
CID 112576480
3-(3-methylpentan-3-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid
CID 106329261
4-(1-ethoxypropan-2-yl)-2,3-dioxo-1H-quinoxaline-5-carboxylic acid
CID 115931599
4-(1-cyclopropylethyl)-2,3-dioxo-1H-quinoxaline-5-carboxylic acid
CID 115931509
3-(2-methylsulfanylpropyl)-2-oxo-1H-benzimidazole-4-carboxylic acid
CID 113466586
3-[(5-bromothiophen-2-yl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid
CID 115931682
4-bromo-3-(2,2-dimethylpropyl)-1H-benzimidazol-2-one
CID 117209127
3-[(6-methyl-3-pyridinyl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid
CID 115931647

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropyl)-2,3-dioxo-1H-quinoxaline-5-carboxylic acid?
The IUPAC name of 4-(2,2-dimethylpropyl)-2,3-dioxo-1H-quinoxaline-5-carboxylic acid (CID 115931540) is 4-(2,2-dimethylpropyl)-2,3-dioxo-1H-quinoxaline-5-carboxylic acid.
What is the SMILES notation for 4-(2,2-dimethylpropyl)-2,3-dioxo-1H-quinoxaline-5-carboxylic acid?
The canonical SMILES for 4-(2,2-dimethylpropyl)-2,3-dioxo-1H-quinoxaline-5-carboxylic acid is CC(C)(C)Cn1c(=O)c(=O)[nH]c2cccc(C(=O)O)c21.
What is the InChIKey of 4-(2,2-dimethylpropyl)-2,3-dioxo-1H-quinoxaline-5-carboxylic acid?
The InChIKey is RXHXJQNZMPMVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-14(2,3)7-16-10-8(13(19)20)5-4-6-9(10)15-11(17)12(16)18/h4-6H,7H2,1-3H3,(H,15,17)(H,19,20).
What are the key properties of 4-(2,2-dimethylpropyl)-2,3-dioxo-1H-quinoxaline-5-carboxylic acid?
4-(2,2-dimethylpropyl)-2,3-dioxo-1H-quinoxaline-5-carboxylic acid has a molecular weight of 276.29 g/mol, XLogP of 1.43, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropyl)-2,3-dioxo-1H-quinoxaline-5-carboxylic acid is sourced from PubChem (CID 115931540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).