8-chloro-1-ethyl-7-(trifluoromethyl)-5H-imidazo[2,1-c][2,1,4]benzoxadiazine-2-carboxylic acid

C13H9ClF3N3O3 — CID 150925759

IUPAC8-chloro-1-ethyl-7-(trifluoromethyl)-5H-imidazo[2,1-c][2,1,4]benzoxadiazine-2-carboxylic acid
SMILESCCc1c(C(=O)O)nc2n1-c1cc(Cl)c(C(F)(F)F)cc1NO2
InChIInChI=1S/C13H9ClF3N3O3/c1-2-8-10(11(21)22)18-12-20(8)9-4-6(14)5(13(15,16)17)3-7(9)19-23-12/h3-4,19H,2H2,1H3,(H,21,22)
InChIKeyLEZHFMGBZDHRPH-UHFFFAOYSA-N
MW347.68 g/mol
LogP3.52
Rot. Bonds2

About 8-chloro-1-ethyl-7-(trifluoromethyl)-5H-imidazo[2,1-c][2,1,4]benzoxadiazine-2-carboxylic acid

8-chloro-1-ethyl-7-(trifluoromethyl)-5H-imidazo[2,1-c][2,1,4]benzoxadiazine-2-carboxylic acid (PubChem CID 150925759) has the molecular formula C13H9ClF3N3O3 and a molecular weight of 347.68 g/mol. Its IUPAC name is 8-chloro-1-ethyl-7-(trifluoromethyl)-5H-imidazo[2,1-c][2,1,4]benzoxadiazine-2-carboxylic acid.

Molecular Properties

Compound Name8-chloro-1-ethyl-7-(trifluoromethyl)-5H-imidazo[2,1-c][2,1,4]benzoxadiazine-2-carboxylic acid
PubChem CID150925759
Molecular FormulaC13H9ClF3N3O3
Molecular Weight347.68 g/mol
Exact Mass347.03
IUPAC Name8-chloro-1-ethyl-7-(trifluoromethyl)-5H-imidazo[2,1-c][2,1,4]benzoxadiazine-2-carboxylic acid
SMILESCCc1c(C(=O)O)nc2n1-c1cc(Cl)c(C(F)(F)F)cc1NO2
InChIInChI=1S/C13H9ClF3N3O3/c1-2-8-10(11(21)22)18-12-20(8)9-4-6(14)5(13(15,16)17)3-7(9)19-23-12/h3-4,19H,2H2,1H3,(H,21,22)
InChIKeyLEZHFMGBZDHRPH-UHFFFAOYSA-N
XLogP3.52
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.68
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 8-chloro-1-ethyl-7-(trifluoromethyl)-5H-imidazo[2,1-c][2,1,4]benzoxadiazine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-ethyl-7-(trifluoromethyl)-5H-imidazo[2,1-c][2,1,4]benzoxadiazine-2-carboxylic acid?
The IUPAC name of 8-chloro-1-ethyl-7-(trifluoromethyl)-5H-imidazo[2,1-c][2,1,4]benzoxadiazine-2-carboxylic acid (CID 150925759) is 8-chloro-1-ethyl-7-(trifluoromethyl)-5H-imidazo[2,1-c][2,1,4]benzoxadiazine-2-carboxylic acid.
What is the SMILES notation for 8-chloro-1-ethyl-7-(trifluoromethyl)-5H-imidazo[2,1-c][2,1,4]benzoxadiazine-2-carboxylic acid?
The canonical SMILES for 8-chloro-1-ethyl-7-(trifluoromethyl)-5H-imidazo[2,1-c][2,1,4]benzoxadiazine-2-carboxylic acid is CCc1c(C(=O)O)nc2n1-c1cc(Cl)c(C(F)(F)F)cc1NO2.
What is the InChIKey of 8-chloro-1-ethyl-7-(trifluoromethyl)-5H-imidazo[2,1-c][2,1,4]benzoxadiazine-2-carboxylic acid?
The InChIKey is LEZHFMGBZDHRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3N3O3/c1-2-8-10(11(21)22)18-12-20(8)9-4-6(14)5(13(15,16)17)3-7(9)19-23-12/h3-4,19H,2H2,1H3,(H,21,22).
What are the key properties of 8-chloro-1-ethyl-7-(trifluoromethyl)-5H-imidazo[2,1-c][2,1,4]benzoxadiazine-2-carboxylic acid?
8-chloro-1-ethyl-7-(trifluoromethyl)-5H-imidazo[2,1-c][2,1,4]benzoxadiazine-2-carboxylic acid has a molecular weight of 347.68 g/mol, XLogP of 3.52, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-ethyl-7-(trifluoromethyl)-5H-imidazo[2,1-c][2,1,4]benzoxadiazine-2-carboxylic acid is sourced from PubChem (CID 150925759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).