CAS Registry Number: 39562-22-6

Name:

Butanoic acid, 2-​[(3-​nitrophenyl)​methylene]​-​3-​oxo-​, 2-​methoxyethyl ester
2-​Methoxyethyl 2-​(3-​nitrobenzylidene)​acetoacetate; 2-​Methoxyethyl 2-​(m-​nitrobenzylidene)​acetoacetate 

Chemical Formula: C14H15NO6
Exact Mass: 293.09
Molecular Weight: 293.27
m/z: 293.09 (100.0%), 294.09 (15.7%), 295.09 (1.3%), 295.10 (1.1%)
Elemental Analysis: C, 57.34; H, 5.16; N, 4.78; O, 32.73

InChI: InChI=1S/C14H15NO6/c1-10(16)13(14(17)21-7-6-20-2)9-11-4-3-5-12(8-11)15(18)19/h3-5,8-9H,6-7H2,1-2H3/b13-9+
InChIKey: UVZJPCAZMGLNTB-UKTHLTGXSA-N
Canonical SMILES : CC(=O)C(=CC1=CC(=CC=C1)[N+](=O)[O-])C(=O)OCCOC
Isomeric SMILES: CC(=O)/C(=C\C1=CC(=CC=C1)[N+](=O)[O-])/C(=O)OCCOC

Specification

98%

PCT Int. Appl. (1996), WO 9629310 A1 19960926.                                  

Archiv der Pharmazie (Weinheim, Germany) (2013), 346(9), 635-644.