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

C14H16N2O5 — CID 115931619

IUPAC4-(3-methoxy-2-methylpropyl)-2,3-dioxo-1H-quinoxaline-5-carboxylic acid
SMILESCOCC(C)Cn1c(=O)c(=O)[nH]c2cccc(C(=O)O)c21
InChIInChI=1S/C14H16N2O5/c1-8(7-21-2)6-16-11-9(14(19)20)4-3-5-10(11)15-12(17)13(16)18/h3-5,8H,6-7H2,1-2H3,(H,15,17)(H,19,20)
InChIKeyVTYDQENEODHHBZ-UHFFFAOYSA-N
MW292.29 g/mol
LogP0.67
Rot. Bonds5

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

4-(3-methoxy-2-methylpropyl)-2,3-dioxo-1H-quinoxaline-5-carboxylic acid (PubChem CID 115931619) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is 4-(3-methoxy-2-methylpropyl)-2,3-dioxo-1H-quinoxaline-5-carboxylic acid.

Molecular Properties

Compound Name4-(3-methoxy-2-methylpropyl)-2,3-dioxo-1H-quinoxaline-5-carboxylic acid
PubChem CID115931619
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name4-(3-methoxy-2-methylpropyl)-2,3-dioxo-1H-quinoxaline-5-carboxylic acid
SMILESCOCC(C)Cn1c(=O)c(=O)[nH]c2cccc(C(=O)O)c21
InChIInChI=1S/C14H16N2O5/c1-8(7-21-2)6-16-11-9(14(19)20)4-3-5-10(11)15-12(17)13(16)18/h3-5,8H,6-7H2,1-2H3,(H,15,17)(H,19,20)
InChIKeyVTYDQENEODHHBZ-UHFFFAOYSA-N
XLogP0.67
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 50.67
H-Bond Donors ≤ 52
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-(3-methoxy-2-methylpropyl)-2,3-dioxo-1H-quinoxaline-5-carboxylic acid?
The IUPAC name of 4-(3-methoxy-2-methylpropyl)-2,3-dioxo-1H-quinoxaline-5-carboxylic acid (CID 115931619) is 4-(3-methoxy-2-methylpropyl)-2,3-dioxo-1H-quinoxaline-5-carboxylic acid.
What is the SMILES notation for 4-(3-methoxy-2-methylpropyl)-2,3-dioxo-1H-quinoxaline-5-carboxylic acid?
The canonical SMILES for 4-(3-methoxy-2-methylpropyl)-2,3-dioxo-1H-quinoxaline-5-carboxylic acid is COCC(C)Cn1c(=O)c(=O)[nH]c2cccc(C(=O)O)c21.
What is the InChIKey of 4-(3-methoxy-2-methylpropyl)-2,3-dioxo-1H-quinoxaline-5-carboxylic acid?
The InChIKey is VTYDQENEODHHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-8(7-21-2)6-16-11-9(14(19)20)4-3-5-10(11)15-12(17)13(16)18/h3-5,8H,6-7H2,1-2H3,(H,15,17)(H,19,20).
What are the key properties of 4-(3-methoxy-2-methylpropyl)-2,3-dioxo-1H-quinoxaline-5-carboxylic acid?
4-(3-methoxy-2-methylpropyl)-2,3-dioxo-1H-quinoxaline-5-carboxylic acid has a molecular weight of 292.29 g/mol, XLogP of 0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxy-2-methylpropyl)-2,3-dioxo-1H-quinoxaline-5-carboxylic acid is sourced from PubChem (CID 115931619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).