6-methoxycarbonyl-2,4-dinitro-3-piperazin-4-ium-1-yl-phenolate

Systemtic Name: 6-methoxycarbonyl-2,4-dinitro-3-piperazin-4-ium-1-yl-phenolate Openeye Name: 6-methoxycarbonyl-2,4-dinitro-3-piperazin-4-ium-1-yl-phenolate CAS Name: 6-methoxycarbonyl-2,4-dinitro-3-(1-piperazin-4-iumyl)phenolate IUPAC Name: 6-methoxycarbonyl-2,4-dinitro-3-piperazin-4-ium-1-ylphenolate Traditional Name: 6-carbomethoxy-2,4-dinitro-3-piperazin-4-ium-1-yl-phenolate Formula: C12H14N4O7 MolecularWeight: 326.26216

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=C(C(=C1[O-])[N+](=O)[O-])N2CC[NH2+]CC2)[N+](=O)[O-]

Isomeric SMILES

COC(=O)C1=CC(=C(C(=C1[O-])[N+](=O)[O-])N2CC[NH2+]CC2)[N+](=O)[O-]

InChI

InChI=1S/C12H14N4O7/c1-23-12(18)7-6-8(15(19)20)9(10(11(7)17)16(21)22)14-4-2-13-3-5-14/h6,13,17H,2-5H2,1H3