4-ethanoylsulfanylpyrrolidine-2-carboxylic acid; 2-nitro-3-oxabicyclo[3.2.2]nona-1(7),5,8-trien-4-one

Systemtic Name: 4-ethanoylsulfanylpyrrolidine-2-carboxylic acid; 2-nitro-3-oxabicyclo[3.2.2]nona-1(7),5,8-trien-4-one Openeye Name: 4-acetylsulfanylpyrrolidine-2-carboxylic acid; 2-nitro-3-oxabicyclo[3.2.2]nona-1(7),5,8-trien-4-one CAS Name: 4-(acetylthio)-2-pyrrolidinecarboxylic acid; 2-nitro-3-oxabicyclo[3.2.2]nona-1(7),5,8-trien-4-one IUPAC Name: 4-acetylsulfanylpyrrolidine-2-carboxylic acid; 2-nitro-3-oxabicyclo[3.2.2]nona-1(7),5,8-trien-4-one Traditional Name: 4-(acetylthio)proline; 2-nitro-3-oxabicyclo[3.2.2]nona-1(7),5,8-trien-4-one Formula: C15H16N2O7S MolecularWeight: 368.36174

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)SC1CC(NC1)C(=O)O.C1=CC2=CC=C1C(OC2=O)[N+](=O)[O-]

Isomeric SMILES

CC(=O)SC1CC(NC1)C(=O)O.C1=CC2=CC=C1C(OC2=O)[N+](=O)[O-]

InChI

InChI=1S/C8H5NO4.C7H11NO3S/c10-8-6-3-1-5(2-4-6)7(13-8)9(11)12;1-4(9)12-5-2-6(7(10)11)8-3-5/h1-4,7H;5-6,8H,2-3H2,1H3,(H,10,11)