1-[[(3S)-7-nitro-1,5-dihydro-2,4-benzodioxepin-3-yl]methyl]pyrrolidin-1-ium

Systemtic Name: 1-[[(3S)-7-nitro-1,5-dihydro-2,4-benzodioxepin-3-yl]methyl]pyrrolidin-1-ium Openeye Name: 1-[[(3S)-7-nitro-1,5-dihydro-2,4-benzodioxepin-3-yl]methyl]pyrrolidin-1-ium CAS Name: 1-[[(3S)-7-nitro-1,5-dihydro-2,4-benzodioxepin-3-yl]methyl]pyrrolidin-1-ium IUPAC Name: 1-[[(3S)-7-nitro-1,5-dihydro-2,4-benzodioxepin-3-yl]methyl]pyrrolidin-1-ium Traditional Name: 1-[[(3S)-7-nitro-1,5-dihydro-2,4-benzodioxepin-3-yl]methyl]pyrrolidin-1-ium Formula: C14H19N2O4+ MolecularWeight: 279.31166

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CC[NH+](C1)CC2OCC3=C(CO2)C=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

C1CC[NH+](C1)C[C@H]2OCC3=C(CO2)C=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C14H18N2O4/c17-16(18)13-4-3-11-9-19-14(20-10-12(11)7-13)8-15-5-1-2-6-15/h3-4,7,14H,1-2,5-6,8-10H2/p+1/t14-/m0/s1