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

C15H18N2O4 — CID 106329254

IUPAC1-(3-methylpentan-3-yl)-2,3-dioxo-4H-quinoxaline-6-carboxylic acid
SMILESCCC(C)(CC)n1c(=O)c(=O)[nH]c2cc(C(=O)O)ccc21
InChIInChI=1S/C15H18N2O4/c1-4-15(3,5-2)17-11-7-6-9(14(20)21)8-10(11)16-12(18)13(17)19/h6-8H,4-5H2,1-3H3,(H,16,18)(H,20,21)
InChIKeyUGUDTQNLAIYJRF-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.92
Rot. Bonds4

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

1-(3-methylpentan-3-yl)-2,3-dioxo-4H-quinoxaline-6-carboxylic acid (PubChem CID 106329254) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 1-(3-methylpentan-3-yl)-2,3-dioxo-4H-quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name1-(3-methylpentan-3-yl)-2,3-dioxo-4H-quinoxaline-6-carboxylic acid
PubChem CID106329254
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name1-(3-methylpentan-3-yl)-2,3-dioxo-4H-quinoxaline-6-carboxylic acid
SMILESCCC(C)(CC)n1c(=O)c(=O)[nH]c2cc(C(=O)O)ccc21
InChIInChI=1S/C15H18N2O4/c1-4-15(3,5-2)17-11-7-6-9(14(20)21)8-10(11)16-12(18)13(17)19/h6-8H,4-5H2,1-3H3,(H,16,18)(H,20,21)
InChIKeyUGUDTQNLAIYJRF-UHFFFAOYSA-N
XLogP1.92
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 ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-(3-methylpentan-3-yl)-2,3-dioxo-4H-quinoxaline-6-carboxylic acid?
The IUPAC name of 1-(3-methylpentan-3-yl)-2,3-dioxo-4H-quinoxaline-6-carboxylic acid (CID 106329254) is 1-(3-methylpentan-3-yl)-2,3-dioxo-4H-quinoxaline-6-carboxylic acid.
What is the SMILES notation for 1-(3-methylpentan-3-yl)-2,3-dioxo-4H-quinoxaline-6-carboxylic acid?
The canonical SMILES for 1-(3-methylpentan-3-yl)-2,3-dioxo-4H-quinoxaline-6-carboxylic acid is CCC(C)(CC)n1c(=O)c(=O)[nH]c2cc(C(=O)O)ccc21.
What is the InChIKey of 1-(3-methylpentan-3-yl)-2,3-dioxo-4H-quinoxaline-6-carboxylic acid?
The InChIKey is UGUDTQNLAIYJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-4-15(3,5-2)17-11-7-6-9(14(20)21)8-10(11)16-12(18)13(17)19/h6-8H,4-5H2,1-3H3,(H,16,18)(H,20,21).
What are the key properties of 1-(3-methylpentan-3-yl)-2,3-dioxo-4H-quinoxaline-6-carboxylic acid?
1-(3-methylpentan-3-yl)-2,3-dioxo-4H-quinoxaline-6-carboxylic acid has a molecular weight of 290.32 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylpentan-3-yl)-2,3-dioxo-4H-quinoxaline-6-carboxylic acid is sourced from PubChem (CID 106329254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).