4-(2-methylbutyl)-2,3-dioxo-1H-quinoxaline-6-carboxylic acid

C14H16N2O4 — CID 82784533

IUPAC4-(2-methylbutyl)-2,3-dioxo-1H-quinoxaline-6-carboxylic acid
SMILESCCC(C)Cn1c(=O)c(=O)[nH]c2ccc(C(=O)O)cc21
InChIInChI=1S/C14H16N2O4/c1-3-8(2)7-16-11-6-9(14(19)20)4-5-10(11)15-12(17)13(16)18/h4-6,8H,3,7H2,1-2H3,(H,15,17)(H,19,20)
InChIKeyQIZCQGVGSFRWGP-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.43
Rot. Bonds4

About 4-(2-methylbutyl)-2,3-dioxo-1H-quinoxaline-6-carboxylic acid

4-(2-methylbutyl)-2,3-dioxo-1H-quinoxaline-6-carboxylic acid (PubChem CID 82784533) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 4-(2-methylbutyl)-2,3-dioxo-1H-quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name4-(2-methylbutyl)-2,3-dioxo-1H-quinoxaline-6-carboxylic acid
PubChem CID82784533
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name4-(2-methylbutyl)-2,3-dioxo-1H-quinoxaline-6-carboxylic acid
SMILESCCC(C)Cn1c(=O)c(=O)[nH]c2ccc(C(=O)O)cc21
InChIInChI=1S/C14H16N2O4/c1-3-8(2)7-16-11-6-9(14(19)20)4-5-10(11)15-12(17)13(16)18/h4-6,8H,3,7H2,1-2H3,(H,15,17)(H,19,20)
InChIKeyQIZCQGVGSFRWGP-UHFFFAOYSA-N
XLogP1.43
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
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-(2-methylpropyl)-2,3-dioxo-1H-quinoxaline-6-carboxylic acid
CID 82784386
4-(2-methoxy-2-methylpropyl)-2,3-dioxo-1H-quinoxaline-6-carboxylic acid
CID 104762113
4-[3-(methylamino)-3-oxopropyl]-2,3-dioxo-1H-quinoxaline-6-carboxylic acid
CID 82769829
4-hexan-2-yl-2,3-dioxo-1H-quinoxaline-6-carboxylic acid
CID 82770622
4-(1-amino-1-oxopropan-2-yl)-2,3-dioxo-1H-quinoxaline-6-carboxylic acid
CID 82784459
4-(1-cyclopropylethyl)-2,3-dioxo-1H-quinoxaline-6-carboxylic acid
CID 82784118
3-(2-methylpentan-3-yl)-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 82784325
N-[(2S)-butan-2-yl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 2557057
4-cyclopropyl-2,3-dioxo-1H-quinoxaline-6-carboxylic acid
CID 82784318
4-(2,2-dimethylcyclopropyl)-2,3-dioxo-1H-quinoxaline-6-carboxylic acid
CID 82784190
1-(3-methylpentan-3-yl)-2,3-dioxo-4H-quinoxaline-6-carboxylic acid
CID 106329254
3-[(5-bromothiophen-2-yl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 82784397

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylbutyl)-2,3-dioxo-1H-quinoxaline-6-carboxylic acid?
The IUPAC name of 4-(2-methylbutyl)-2,3-dioxo-1H-quinoxaline-6-carboxylic acid (CID 82784533) is 4-(2-methylbutyl)-2,3-dioxo-1H-quinoxaline-6-carboxylic acid.
What is the SMILES notation for 4-(2-methylbutyl)-2,3-dioxo-1H-quinoxaline-6-carboxylic acid?
The canonical SMILES for 4-(2-methylbutyl)-2,3-dioxo-1H-quinoxaline-6-carboxylic acid is CCC(C)Cn1c(=O)c(=O)[nH]c2ccc(C(=O)O)cc21.
What is the InChIKey of 4-(2-methylbutyl)-2,3-dioxo-1H-quinoxaline-6-carboxylic acid?
The InChIKey is QIZCQGVGSFRWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-3-8(2)7-16-11-6-9(14(19)20)4-5-10(11)15-12(17)13(16)18/h4-6,8H,3,7H2,1-2H3,(H,15,17)(H,19,20).
What are the key properties of 4-(2-methylbutyl)-2,3-dioxo-1H-quinoxaline-6-carboxylic acid?
4-(2-methylbutyl)-2,3-dioxo-1H-quinoxaline-6-carboxylic acid has a molecular weight of 276.29 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylbutyl)-2,3-dioxo-1H-quinoxaline-6-carboxylic acid is sourced from PubChem (CID 82784533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).