bis(phenylmethyl) 5-nitrobenzene-1,3-dicarboxylate; 5-nitrobenzene-1,3-dicarboxylic acid

Systemtic Name: bis(phenylmethyl) 5-nitrobenzene-1,3-dicarboxylate; 5-nitrobenzene-1,3-dicarboxylic acid Openeye Name: dibenzyl 5-nitrobenzene-1,3-dicarboxylate; 5-nitrobenzene-1,3-dicarboxylic acid CAS Name: 5-nitrobenzene-1,3-dicarboxylic acid; 5-nitrobenzene-1,3-dicarboxylic acid bis(phenylmethyl) ester IUPAC Name: dibenzyl 5-nitrobenzene-1,3-dicarboxylate; 5-nitrobenzene-1,3-dicarboxylic acid Traditional Name: 5-nitrobenzene-1,3-dicarboxylic acid dibenzyl ester; 5-nitroisophthalic acid Formula: C30H22N2O12 MolecularWeight: 602.50188

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)COC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])C(=O)OCC3=CC=CC=C3.C1=C(C=C(C=C1C(=O)O)[N+](=O)[O-])C(=O)O

Isomeric SMILES

C1=CC=C(C=C1)COC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])C(=O)OCC3=CC=CC=C3.C1=C(C=C(C=C1C(=O)O)[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C22H17NO6.C8H5NO6/c24-21(28-14-16-7-3-1-4-8-16)18-11-19(13-20(12-18)23(26)27)22(25)29-15-17-9-5-2-6-10-17;10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-13H,14-15H2;1-3H,(H,10,11)(H,12,13)