benzene-1,2,4-tricarboxylic acid; 4-butyl-1-phenyl-pyrazolidine-3,5-dione

Systemtic Name: benzene-1,2,4-tricarboxylic acid; 4-butyl-1-phenyl-pyrazolidine-3,5-dione Openeye Name: benzene-1,2,4-tricarboxylic acid; 4-butyl-1-phenyl-pyrazolidine-3,5-dione CAS Name: benzene-1,2,4-tricarboxylic acid; 4-butyl-1-phenylpyrazolidine-3,5-dione IUPAC Name: benzene-1,2,4-tricarboxylic acid; 4-butyl-1-phenylpyrazolidine-3,5-dione Traditional Name: 4-butyl-1-phenyl-pyrazolidine-3,5-quinone; trimellitic acid Formula: C22H22N2O8 MolecularWeight: 442.41868

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1C(=O)NN(C1=O)C2=CC=CC=C2.C1=CC(=C(C=C1C(=O)O)C(=O)O)C(=O)O

Isomeric SMILES

CCCCC1C(=O)NN(C1=O)C2=CC=CC=C2.C1=CC(=C(C=C1C(=O)O)C(=O)O)C(=O)O

InChI

InChI=1S/C13H16N2O2.C9H6O6/c1-2-3-9-11-12(16)14-15(13(11)17)10-7-5-4-6-8-10;10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h4-8,11H,2-3,9H2,1H3,(H,14,16);1-3H,(H,10,11)(H,12,13)(H,14,15)