tert-butyl 3-(7-nitro-3-oxidanylidene-1,2,4,5-tetrahydro-1,4-benzodiazepin-2-yl)propanoate

Systemtic Name: tert-butyl 3-(7-nitro-3-oxidanylidene-1,2,4,5-tetrahydro-1,4-benzodiazepin-2-yl)propanoate Openeye Name: tert-butyl 3-(7-nitro-3-oxo-1,2,4,5-tetrahydro-1,4-benzodiazepin-2-yl)propanoate CAS Name: 3-(7-nitro-3-oxo-1,2,4,5-tetrahydro-1,4-benzodiazepin-2-yl)propanoic acid tert-butyl ester IUPAC Name: tert-butyl 3-(7-nitro-3-oxo-1,2,4,5-tetrahydro-1,4-benzodiazepin-2-yl)propanoate Traditional Name: 3-(3-keto-7-nitro-1,2,4,5-tetrahydro-1,4-benzodiazepin-2-yl)propionic acid tert-butyl ester Formula: C16H21N3O5 MolecularWeight: 335.35504

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)CCC1C(=O)NCC2=C(N1)C=CC(=C2)[N+](=O)[O-]

Isomeric SMILES

CC(C)(C)OC(=O)CCC1C(=O)NCC2=C(N1)C=CC(=C2)[N+](=O)[O-]

InChI

InChI=1S/C16H21N3O5/c1-16(2,3)24-14(20)7-6-13-15(21)17-9-10-8-11(19(22)23)4-5-12(10)18-13/h4-5,8,13,18H,6-7,9H2,1-3H3,(H,17,21)