3,3,4-trimethyl-2-oxo-1H-quinoxaline-5-carboxylic acid

C12H14N2O3 — CID 112577474

IUPAC3,3,4-trimethyl-2-oxo-1H-quinoxaline-5-carboxylic acid
SMILESCN1c2c(cccc2C(=O)O)NC(=O)C1(C)C
InChIInChI=1S/C12H14N2O3/c1-12(2)11(17)13-8-6-4-5-7(10(15)16)9(8)14(12)3/h4-6H,1-3H3,(H,13,17)(H,15,16)
InChIKeyGIAVPYHTDNEOQV-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.55
Rot. Bonds1

About 3,3,4-trimethyl-2-oxo-1H-quinoxaline-5-carboxylic acid

3,3,4-trimethyl-2-oxo-1H-quinoxaline-5-carboxylic acid (PubChem CID 112577474) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 3,3,4-trimethyl-2-oxo-1H-quinoxaline-5-carboxylic acid.

Molecular Properties

Compound Name3,3,4-trimethyl-2-oxo-1H-quinoxaline-5-carboxylic acid
PubChem CID112577474
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name3,3,4-trimethyl-2-oxo-1H-quinoxaline-5-carboxylic acid
SMILESCN1c2c(cccc2C(=O)O)NC(=O)C1(C)C
InChIInChI=1S/C12H14N2O3/c1-12(2)11(17)13-8-6-4-5-7(10(15)16)9(8)14(12)3/h4-6H,1-3H3,(H,13,17)(H,15,16)
InChIKeyGIAVPYHTDNEOQV-UHFFFAOYSA-N
XLogP1.55
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,4-trimethyl-2-oxo-1H-quinoxaline-5-carboxylic acid?
The IUPAC name of 3,3,4-trimethyl-2-oxo-1H-quinoxaline-5-carboxylic acid (CID 112577474) is 3,3,4-trimethyl-2-oxo-1H-quinoxaline-5-carboxylic acid.
What is the SMILES notation for 3,3,4-trimethyl-2-oxo-1H-quinoxaline-5-carboxylic acid?
The canonical SMILES for 3,3,4-trimethyl-2-oxo-1H-quinoxaline-5-carboxylic acid is CN1c2c(cccc2C(=O)O)NC(=O)C1(C)C.
What is the InChIKey of 3,3,4-trimethyl-2-oxo-1H-quinoxaline-5-carboxylic acid?
The InChIKey is GIAVPYHTDNEOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-12(2)11(17)13-8-6-4-5-7(10(15)16)9(8)14(12)3/h4-6H,1-3H3,(H,13,17)(H,15,16).
What are the key properties of 3,3,4-trimethyl-2-oxo-1H-quinoxaline-5-carboxylic acid?
3,3,4-trimethyl-2-oxo-1H-quinoxaline-5-carboxylic acid has a molecular weight of 234.25 g/mol, XLogP of 1.55, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4-trimethyl-2-oxo-1H-quinoxaline-5-carboxylic acid is sourced from PubChem (CID 112577474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).