4-tert-butyl-2,3-dihydro-1H-quinoxaline-6-carboxylic acid

C13H18N2O2 — CID 117006556

IUPAC4-tert-butyl-2,3-dihydro-1H-quinoxaline-6-carboxylic acid
SMILESCC(C)(C)N1CCNc2ccc(C(=O)O)cc21
InChIInChI=1S/C13H18N2O2/c1-13(2,3)15-7-6-14-10-5-4-9(12(16)17)8-11(10)15/h4-5,8,14H,6-7H2,1-3H3,(H,16,17)
InChIKeyLECYPNYXYUQGON-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.42
Rot. Bonds1

About 4-tert-butyl-2,3-dihydro-1H-quinoxaline-6-carboxylic acid

4-tert-butyl-2,3-dihydro-1H-quinoxaline-6-carboxylic acid (PubChem CID 117006556) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 4-tert-butyl-2,3-dihydro-1H-quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-2,3-dihydro-1H-quinoxaline-6-carboxylic acid
PubChem CID117006556
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name4-tert-butyl-2,3-dihydro-1H-quinoxaline-6-carboxylic acid
SMILESCC(C)(C)N1CCNc2ccc(C(=O)O)cc21
InChIInChI=1S/C13H18N2O2/c1-13(2,3)15-7-6-14-10-5-4-9(12(16)17)8-11(10)15/h4-5,8,14H,6-7H2,1-3H3,(H,16,17)
InChIKeyLECYPNYXYUQGON-UHFFFAOYSA-N
XLogP2.42
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-7-carboxylic acid
CID 83820018
4-(2-aminopropyl)-2,3-dihydro-1H-quinoxaline-6-carboxylic acid
CID 117030646
4-[2-(methylamino)ethyl]-2,3-dihydro-1H-quinoxaline-6-carboxylic acid
CID 117030644
4-piperidin-4-yl-2,3-dihydro-1H-quinoxaline-6-carboxylic acid
CID 117030660
3,4-dihydro-2H-quinoxaline-1,6-dicarboxylic acid
CID 91566156
3,3-dimethyl-4-methylsulfonyl-1,2-dihydroquinoxaline-6-carboxylic acid
CID 84643395
4-(7-bromo-3,4-dihydro-2H-quinoxalin-1-yl)benzoic acid
CID 117030520
1-(3-oxobutyl)-3,4-dihydro-2H-quinoxaline-6-carboxylic acid
CID 117031268
3,4-dihydro-2H-1,4-benzothiazine-7-carboxylic acid
CID 11389961
5-methylspiro[2,4-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-7-carboxylic acid
CID 115100009
tert-butyl 7-iodo-3,4-dihydro-2H-quinoxaline-1-carboxylate
CID 133062628
1-benzyl-3,4-dihydro-2H-quinoxaline-6-carboxylic acid
CID 117006991

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2,3-dihydro-1H-quinoxaline-6-carboxylic acid?
The IUPAC name of 4-tert-butyl-2,3-dihydro-1H-quinoxaline-6-carboxylic acid (CID 117006556) is 4-tert-butyl-2,3-dihydro-1H-quinoxaline-6-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-2,3-dihydro-1H-quinoxaline-6-carboxylic acid?
The canonical SMILES for 4-tert-butyl-2,3-dihydro-1H-quinoxaline-6-carboxylic acid is CC(C)(C)N1CCNc2ccc(C(=O)O)cc21.
What is the InChIKey of 4-tert-butyl-2,3-dihydro-1H-quinoxaline-6-carboxylic acid?
The InChIKey is LECYPNYXYUQGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-13(2,3)15-7-6-14-10-5-4-9(12(16)17)8-11(10)15/h4-5,8,14H,6-7H2,1-3H3,(H,16,17).
What are the key properties of 4-tert-butyl-2,3-dihydro-1H-quinoxaline-6-carboxylic acid?
4-tert-butyl-2,3-dihydro-1H-quinoxaline-6-carboxylic acid has a molecular weight of 234.30 g/mol, XLogP of 2.42, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2,3-dihydro-1H-quinoxaline-6-carboxylic acid is sourced from PubChem (CID 117006556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).