2-nitro-3-oxabicyclo[3.2.2]nona-1(7),5,8-trien-4-one; (4-sulfanylpyrrolidin-2-yl)methanol

Systemtic Name: 2-nitro-3-oxabicyclo[3.2.2]nona-1(7),5,8-trien-4-one; (4-sulfanylpyrrolidin-2-yl)methanol Openeye Name: 2-nitro-3-oxabicyclo[3.2.2]nona-1(7),5,8-trien-4-one; (4-sulfanylpyrrolidin-2-yl)methanol CAS Name: (4-mercapto-2-pyrrolidinyl)methanol; 2-nitro-3-oxabicyclo[3.2.2]nona-1(7),5,8-trien-4-one IUPAC Name: 2-nitro-3-oxabicyclo[3.2.2]nona-1(7),5,8-trien-4-one; (4-sulfanylpyrrolidin-2-yl)methanol Traditional Name: (4-mercaptopyrrolidin-2-yl)methanol; 2-nitro-3-oxabicyclo[3.2.2]nona-1(7),5,8-trien-4-one Formula: C13H16N2O5S MolecularWeight: 312.34154

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Descriptors Computed from Structure

Canonical SMILES:

C1C(CNC1CO)S.C1=CC2=CC=C1C(OC2=O)[N+](=O)[O-]

Isomeric SMILES

C1C(CNC1CO)S.C1=CC2=CC=C1C(OC2=O)[N+](=O)[O-]

InChI

InChI=1S/C8H5NO4.C5H11NOS/c10-8-6-3-1-5(2-4-6)7(13-8)9(11)12;7-3-4-1-5(8)2-6-4/h1-4,7H;4-8H,1-3H2