CHEBI:120410 - 3-nitro-4-(1-pyrrolidinyl)benzoic acid [1-(4-ethylanilino)-1-oxopropan-2-yl] ester

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 3-nitro-4-(1-pyrrolidinyl)benzoic acid [1-(4-ethylanilino)-1-oxopropan-2-yl] ester
ChEBI ID CHEBI:120410
Stars This entity has been manually annotated by a third party.
Supplier Information
Download Molfile XML SDF
Formula C22H25N3O5
Net Charge 0
Average Mass 411.452
Monoisotopic Mass 411.17942
InChI InChI=1S/C22H25N3O5/c1-3-16-6-9-18(10-7-16)23-21(26)15(2)30-22(27)17-8-11-19(20(14-17)25(28)29)24-12-4-5-13-24/h6-11,14-15H,3-5,12-13H2,1-2H3,(H,23,26)
InChIKey JXNLKCNTGZXCNU-UHFFFAOYSA-N
SMILES CCC1=CC=C(C=C1)NC(=O)C(C)OC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-]
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 3-nitro-4-(1-pyrrolidinyl)benzoic acid [1-(4-ethylanilino)-1-oxopropan-2-yl] ester (CHEBI:120410) is a nitrobenzoic acid (CHEBI:25553)
Manual Xref Database
LSM-31853 LINCS
View more database links