tert-butyl 5-(cyano-morpholin-4-yl-phenyl-methyl)-2-methyl-4-nitro-imidazole-1-carboxylate

Systemtic Name: tert-butyl 5-(cyano-morpholin-4-yl-phenyl-methyl)-2-methyl-4-nitro-imidazole-1-carboxylate Openeye Name: tert-butyl 5-(cyano-morpholino-phenyl-methyl)-2-methyl-4-nitro-imidazole-1-carboxylate CAS Name: 5-[cyano-(4-morpholinyl)-phenylmethyl]-2-methyl-4-nitro-1-imidazolecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 5-(cyano-morpholin-4-yl-phenylmethyl)-2-methyl-4-nitroimidazole-1-carboxylate Traditional Name: 5-(cyano-morpholino-phenyl-methyl)-2-methyl-4-nitro-imidazole-1-carboxylic acid tert-butyl ester Formula: C21H25N5O5 MolecularWeight: 427.4537

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(=C(N1C(=O)OC(C)(C)C)C(C#N)(C2=CC=CC=C2)N3CCOCC3)[N+](=O)[O-]

Isomeric SMILES

CC1=NC(=C(N1C(=O)OC(C)(C)C)C(C#N)(C2=CC=CC=C2)N3CCOCC3)[N+](=O)[O-]

InChI

InChI=1S/C21H25N5O5/c1-15-23-18(26(28)29)17(25(15)19(27)31-20(2,3)4)21(14-22,16-8-6-5-7-9-16)24-10-12-30-13-11-24/h5-9H,10-13H2,1-4H3