U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ACHIRAL
Molecular Formula C11H6ClN3O2
Molecular Weight 247.637
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 4-(4-CHLORO-2-CYANO-1H-IMIDAZOL-5-YL)BENZOIC ACID

SMILES

OC(=O)C1=CC=C(C=C1)C2=C(Cl)N=C(N2)C#N

InChI

InChIKey=UZGDUBIBWPGATE-UHFFFAOYSA-N
InChI=1S/C11H6ClN3O2/c12-10-9(14-8(5-13)15-10)6-1-3-7(4-2-6)11(16)17/h1-4H,(H,14,15)(H,16,17)

HIDE SMILES / InChI

Molecular Formula C11H6ClN3O2
Molecular Weight 247.637
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Mon Mar 31 22:15:39 GMT 2025
Edited
by admin
on Mon Mar 31 22:15:39 GMT 2025
Record UNII
RWL7V2X6YD
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
4-(4-CHLORO-2-CYANO-1H-IMIDAZOL-5-YL)BENZOIC ACID
Systematic Name English
BENZOIC ACID, 4-(5-CHLORO-2-CYANO-1H-IMIDAZOL-4-YL)-
Preferred Name English
Code System Code Type Description
FDA UNII
RWL7V2X6YD
Created by admin on Mon Mar 31 22:15:39 GMT 2025 , Edited by admin on Mon Mar 31 22:15:39 GMT 2025
PRIMARY
CAS
1287189-47-2
Created by admin on Mon Mar 31 22:15:39 GMT 2025 , Edited by admin on Mon Mar 31 22:15:39 GMT 2025
PRIMARY
EPA CompTox
DTXSID101009402
Created by admin on Mon Mar 31 22:15:39 GMT 2025 , Edited by admin on Mon Mar 31 22:15:39 GMT 2025
PRIMARY
PUBCHEM
76966647
Created by admin on Mon Mar 31 22:15:39 GMT 2025 , Edited by admin on Mon Mar 31 22:15:39 GMT 2025
PRIMARY