2,2,2-trinitroethyl 4-phenyl-2-(4,4,4-trinitrobutanoyl)-3,4-dihydropyrazole-5-carboxylate

Systemtic Name: 2,2,2-trinitroethyl 4-phenyl-2-(4,4,4-trinitrobutanoyl)-3,4-dihydropyrazole-5-carboxylate Openeye Name: 2,2,2-trinitroethyl 4-phenyl-2-(4,4,4-trinitrobutanoyl)-3,4-dihydropyrazole-5-carboxylate CAS Name: 4-phenyl-2-(4,4,4-trinitro-1-oxobutyl)-3,4-dihydropyrazole-5-carboxylic acid 2,2,2-trinitroethyl ester IUPAC Name: 2,2,2-trinitroethyl 4-phenyl-2-(4,4,4-trinitrobutanoyl)-3,4-dihydropyrazole-5-carboxylate Traditional Name: 4-phenyl-1-(4,4,4-trinitrobutanoyl)-2-pyrazoline-3-carboxylic acid 2,2,2-trinitroethyl ester Formula: C16H14N8O15 MolecularWeight: 558.32696

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Descriptors Computed from Structure

Canonical SMILES:

C1C(C(=NN1C(=O)CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C(=O)OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C2=CC=CC=C2

Isomeric SMILES

C1C(C(=NN1C(=O)CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C(=O)OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C2=CC=CC=C2

InChI

InChI=1S/C16H14N8O15/c25-12(6-7-15(19(27)28,20(29)30)21(31)32)18-8-11(10-4-2-1-3-5-10)13(17-18)14(26)39-9-16(22(33)34,23(35)36)24(37)38/h1-5,11H,6-9H2