2-[[3-(4-ethanoyl-3-oxidanyl-2-propyl-phenoxy)-2-oxidanyl-propyl]amino]-6-nitro-benzenecarbonitrile

Systemtic Name: 2-[[3-(4-ethanoyl-3-oxidanyl-2-propyl-phenoxy)-2-oxidanyl-propyl]amino]-6-nitro-benzenecarbonitrile Openeye Name: 2-[[3-(4-acetyl-3-hydroxy-2-propyl-phenoxy)-2-hydroxy-propyl]amino]-6-nitro-benzonitrile CAS Name: 2-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]amino]-6-nitrobenzonitrile IUPAC Name: 2-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]amino]-6-nitrobenzonitrile Traditional Name: 2-[[3-(4-acetyl-3-hydroxy-2-propyl-phenoxy)-2-hydroxy-propyl]amino]-6-nitro-benzonitrile Formula: C21H23N3O6 MolecularWeight: 413.42382

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCC1=C(C=CC(=C1O)C(=O)C)OCC(CNC2=C(C(=CC=C2)[N+](=O)[O-])C#N)O

Isomeric SMILES

CCCC1=C(C=CC(=C1O)C(=O)C)OCC(CNC2=C(C(=CC=C2)[N+](=O)[O-])C#N)O

InChI

InChI=1S/C21H23N3O6/c1-3-5-16-20(9-8-15(13(2)25)21(16)27)30-12-14(26)11-23-18-6-4-7-19(24(28)29)17(18)10-22/h4,6-9,14,23,26-27H,3,5,11-12H2,1-2H3