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

Details

Stereochemistry ACHIRAL
Molecular Formula C12H11NO5
Molecular Weight 249.2194
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of Methyl 2-[(3-nitrophenyl)methylene]-3-oxobutanoate, (2E)-

SMILES

COC(=O)C(=C\C1=CC(=CC=C1)[N+]([O-])=O)\C(C)=O

InChI

InChIKey=LYUBYLJQOZIBQB-YRNVUSSQSA-N
InChI=1S/C12H11NO5/c1-8(14)11(12(15)18-2)7-9-4-3-5-10(6-9)13(16)17/h3-7H,1-2H3/b11-7+

HIDE SMILES / InChI

Molecular Formula C12H11NO5
Molecular Weight 249.2194
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 1
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 19:58:01 GMT 2023
Edited
by admin
on Sat Dec 16 19:58:01 GMT 2023
Record UNII
5FDJ5T4G75
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
Methyl 2-[(3-nitrophenyl)methylene]-3-oxobutanoate, (2E)-
Systematic Name English
Butanoic acid, 2-[(3-nitrophenyl)methylene]-3-oxo-, methyl ester, (E)-
Systematic Name English
Code System Code Type Description
CAS
118431-03-1
Created by admin on Sat Dec 16 19:58:01 GMT 2023 , Edited by admin on Sat Dec 16 19:58:01 GMT 2023
PRIMARY
FDA UNII
5FDJ5T4G75
Created by admin on Sat Dec 16 19:58:01 GMT 2023 , Edited by admin on Sat Dec 16 19:58:01 GMT 2023
PRIMARY
PUBCHEM
5463786
Created by admin on Sat Dec 16 19:58:01 GMT 2023 , Edited by admin on Sat Dec 16 19:58:01 GMT 2023
PRIMARY