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

Systemtic Name: 2-nitro-3-oxabicyclo[3.2.2]nona-1(7),5,8-trien-4-one; 2-piperidin-4-ylsulfanylethanoic acid Openeye Name: 2-nitro-3-oxabicyclo[3.2.2]nona-1(7),5,8-trien-4-one; 2-(4-piperidylsulfanyl)acetic acid CAS Name: 2-nitro-3-oxabicyclo[3.2.2]nona-1(7),5,8-trien-4-one; 2-(4-piperidinylthio)acetic acid IUPAC Name: 2-nitro-3-oxabicyclo[3.2.2]nona-1(7),5,8-trien-4-one; 2-piperidin-4-ylsulfanylacetic acid Traditional Name: 2-nitro-3-oxabicyclo[3.2.2]nona-1(7),5,8-trien-4-one; 2-(4-piperidylthio)acetic acid Formula: C15H18N2O6S MolecularWeight: 354.37822

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CNCCC1SCC(=O)O.C1=CC2=CC=C1C(OC2=O)[N+](=O)[O-]

Isomeric SMILES

C1CNCCC1SCC(=O)O.C1=CC2=CC=C1C(OC2=O)[N+](=O)[O-]

InChI

InChI=1S/C8H5NO4.C7H13NO2S/c10-8-6-3-1-5(2-4-6)7(13-8)9(11)12;9-7(10)5-11-6-1-3-8-4-2-6/h1-4,7H;6,8H,1-5H2,(H,9,10)