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

C13H14N2O4 — CID 82784386

IUPAC4-(2-methylpropyl)-2,3-dioxo-1H-quinoxaline-6-carboxylic acid
SMILESCC(C)Cn1c(=O)c(=O)[nH]c2ccc(C(=O)O)cc21
InChIInChI=1S/C13H14N2O4/c1-7(2)6-15-10-5-8(13(18)19)3-4-9(10)14-11(16)12(15)17/h3-5,7H,6H2,1-2H3,(H,14,16)(H,18,19)
InChIKeyKBMQADYRGNHHLP-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.04
Rot. Bonds3

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

4-(2-methylpropyl)-2,3-dioxo-1H-quinoxaline-6-carboxylic acid (PubChem CID 82784386) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 4-(2-methylpropyl)-2,3-dioxo-1H-quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name4-(2-methylpropyl)-2,3-dioxo-1H-quinoxaline-6-carboxylic acid
PubChem CID82784386
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name4-(2-methylpropyl)-2,3-dioxo-1H-quinoxaline-6-carboxylic acid
SMILESCC(C)Cn1c(=O)c(=O)[nH]c2ccc(C(=O)O)cc21
InChIInChI=1S/C13H14N2O4/c1-7(2)6-15-10-5-8(13(18)19)3-4-9(10)14-11(16)12(15)17/h3-5,7H,6H2,1-2H3,(H,14,16)(H,18,19)
InChIKeyKBMQADYRGNHHLP-UHFFFAOYSA-N
XLogP1.04
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.04
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 4-(2-methylpropyl)-2,3-dioxo-1H-quinoxaline-6-carboxylic acid?
The IUPAC name of 4-(2-methylpropyl)-2,3-dioxo-1H-quinoxaline-6-carboxylic acid (CID 82784386) is 4-(2-methylpropyl)-2,3-dioxo-1H-quinoxaline-6-carboxylic acid.
What is the SMILES notation for 4-(2-methylpropyl)-2,3-dioxo-1H-quinoxaline-6-carboxylic acid?
The canonical SMILES for 4-(2-methylpropyl)-2,3-dioxo-1H-quinoxaline-6-carboxylic acid is CC(C)Cn1c(=O)c(=O)[nH]c2ccc(C(=O)O)cc21.
What is the InChIKey of 4-(2-methylpropyl)-2,3-dioxo-1H-quinoxaline-6-carboxylic acid?
The InChIKey is KBMQADYRGNHHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-7(2)6-15-10-5-8(13(18)19)3-4-9(10)14-11(16)12(15)17/h3-5,7H,6H2,1-2H3,(H,14,16)(H,18,19).
What are the key properties of 4-(2-methylpropyl)-2,3-dioxo-1H-quinoxaline-6-carboxylic acid?
4-(2-methylpropyl)-2,3-dioxo-1H-quinoxaline-6-carboxylic acid has a molecular weight of 262.26 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-2,3-dioxo-1H-quinoxaline-6-carboxylic acid is sourced from PubChem (CID 82784386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).