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

C13H16N2O3 — CID 113332344

IUPAC1-ethyl-2,2-dimethyl-3-oxo-4H-quinoxaline-5-carboxylic acid
SMILESCCN1c2cccc(C(=O)O)c2NC(=O)C1(C)C
InChIInChI=1S/C13H16N2O3/c1-4-15-9-7-5-6-8(11(16)17)10(9)14-12(18)13(15,2)3/h5-7H,4H2,1-3H3,(H,14,18)(H,16,17)
InChIKeySXUOLYNLVJITRR-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.94
Rot. Bonds2

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

1-ethyl-2,2-dimethyl-3-oxo-4H-quinoxaline-5-carboxylic acid (PubChem CID 113332344) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 1-ethyl-2,2-dimethyl-3-oxo-4H-quinoxaline-5-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-2,2-dimethyl-3-oxo-4H-quinoxaline-5-carboxylic acid
PubChem CID113332344
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name1-ethyl-2,2-dimethyl-3-oxo-4H-quinoxaline-5-carboxylic acid
SMILESCCN1c2cccc(C(=O)O)c2NC(=O)C1(C)C
InChIInChI=1S/C13H16N2O3/c1-4-15-9-7-5-6-8(11(16)17)10(9)14-12(18)13(15,2)3/h5-7H,4H2,1-3H3,(H,14,18)(H,16,17)
InChIKeySXUOLYNLVJITRR-UHFFFAOYSA-N
XLogP1.94
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

8-(aminomethyl)-4-ethyl-3,3-dimethyl-1H-quinoxalin-2-one
CID 115096627
3,3-dimethyl-2-oxo-1,4-dihydroquinoxaline-5-carboxylic acid
CID 112577462
1-methyl-4-oxospiro[2,5-dihydro-1,5-benzodiazepine-3,1'-cyclobutane]-6-carboxylic acid
CID 115099951
2-amino-3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)benzoic acid
CID 115546460
1-cyclopropyl-3-oxo-2,4-dihydroquinoxaline-5-carboxylic acid
CID 83840831
3,3,4-trimethyl-2-oxo-1H-quinoxaline-5-carboxylic acid
CID 112577474
4-ethyl-6,8-difluoro-3,3-dimethyl-1H-quinoxalin-2-one
CID 115510079
4-ethyl-3,3,7-trimethyl-1H-quinoxalin-2-one
CID 79291560
3,3,8-trimethyl-4-propan-2-yl-1H-quinoxalin-2-one
CID 115095581
2,2-dimethyl-1,1-dioxo-3,4-dihydro-1λ6,4-benzothiazine-5-carboxylic acid
CID 115096554
8-bromo-3,3,4-trimethyl-1H-quinoxalin-2-one
CID 115095543
3-hydroxypentanoic acid;phthalic acid
CID 68926664

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2,2-dimethyl-3-oxo-4H-quinoxaline-5-carboxylic acid?
The IUPAC name of 1-ethyl-2,2-dimethyl-3-oxo-4H-quinoxaline-5-carboxylic acid (CID 113332344) is 1-ethyl-2,2-dimethyl-3-oxo-4H-quinoxaline-5-carboxylic acid.
What is the SMILES notation for 1-ethyl-2,2-dimethyl-3-oxo-4H-quinoxaline-5-carboxylic acid?
The canonical SMILES for 1-ethyl-2,2-dimethyl-3-oxo-4H-quinoxaline-5-carboxylic acid is CCN1c2cccc(C(=O)O)c2NC(=O)C1(C)C.
What is the InChIKey of 1-ethyl-2,2-dimethyl-3-oxo-4H-quinoxaline-5-carboxylic acid?
The InChIKey is SXUOLYNLVJITRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-4-15-9-7-5-6-8(11(16)17)10(9)14-12(18)13(15,2)3/h5-7H,4H2,1-3H3,(H,14,18)(H,16,17).
What are the key properties of 1-ethyl-2,2-dimethyl-3-oxo-4H-quinoxaline-5-carboxylic acid?
1-ethyl-2,2-dimethyl-3-oxo-4H-quinoxaline-5-carboxylic acid has a molecular weight of 248.28 g/mol, XLogP of 1.94, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2,2-dimethyl-3-oxo-4H-quinoxaline-5-carboxylic acid is sourced from PubChem (CID 113332344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).