[1-oxidanylidene-1-(prop-2-enylamino)propan-2-yl] 3-nitro-4-pyrrolidin-1-yl-benzoate

Systemtic Name: [1-oxidanylidene-1-(prop-2-enylamino)propan-2-yl] 3-nitro-4-pyrrolidin-1-yl-benzoate Openeye Name: [2-(allylamino)-1-methyl-2-oxo-ethyl] 3-nitro-4-pyrrolidin-1-yl-benzoate CAS Name: 3-nitro-4-(1-pyrrolidinyl)benzoic acid [1-oxo-1-(prop-2-enylamino)propan-2-yl] ester IUPAC Name: [1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate Traditional Name: 3-nitro-4-pyrrolidino-benzoic acid [2-(allylamino)-2-keto-1-methyl-ethyl] ester Formula: C17H21N3O5 MolecularWeight: 347.36574

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NCC=C)OC(=O)C1=CC(=C(C=C1)N2CCCC2)[N+](=O)[O-]

Isomeric SMILES

CC(C(=O)NCC=C)OC(=O)C1=CC(=C(C=C1)N2CCCC2)[N+](=O)[O-]

InChI

InChI=1S/C17H21N3O5/c1-3-8-18-16(21)12(2)25-17(22)13-6-7-14(15(11-13)20(23)24)19-9-4-5-10-19/h3,6-7,11-12H,1,4-5,8-10H2,2H3,(H,18,21)