PDB CCD ID: | 2XK |
Number of entries in BioLiP: | 1 |
Chemical formula: | C17 H14 N2 O5 |
InChI: | InChI=1S/C17H14N2O5/c1-23-16-8-13(14(19(21)22)9-17(16)24-2)7-15(20)12-5-3-11(10-18)4-6-12/h3-6,8-9H,7H2,1-2H3 |
InChIKey: | IDNLSCLFQWBBHS-UHFFFAOYSA-N |
SMILES: | Software | SMILES |
---|
OpenEye OEToolkits 1.9.2 | COc1cc(c(cc1OC)[N+](=O)[O-])CC(=O)c2ccc(cc2)C#N | ACDLabs 12.01 | N#Cc1ccc(cc1)C(=O)Cc2c(cc(OC)c(OC)c2)[N+]([O-])=O | CACTVS 3.385 | COc1cc(CC(=O)c2ccc(cc2)C#N)c(cc1OC)[N+]([O-])=O |
|
Name: | 4-[(4,5-dimethoxy-2-nitrophenyl)acetyl]benzonitrile |
ZINC: | ZINC000098208348 |