methyl 9-methyl-4-(2,4,6-trinitrophenyl)-3,5-dihydro-1,3,4-benzotriazepine-2-carboxylate

Systemtic Name: methyl 9-methyl-4-(2,4,6-trinitrophenyl)-3,5-dihydro-1,3,4-benzotriazepine-2-carboxylate Openeye Name: methyl 9-methyl-4-(2,4,6-trinitrophenyl)-3,5-dihydro-1,3,4-benzotriazepine-2-carboxylate CAS Name: 9-methyl-4-(2,4,6-trinitrophenyl)-3,5-dihydro-1,3,4-benzotriazepine-2-carboxylic acid methyl ester IUPAC Name: methyl 9-methyl-4-(2,4,6-trinitrophenyl)-3,5-dihydro-1,3,4-benzotriazepine-2-carboxylate Traditional Name: 9-methyl-4-picryl-3,5-dihydro-1,3,4-benzotriazepine-2-carboxylic acid methyl ester Formula: C17H14N6O8 MolecularWeight: 430.32846

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC2=C1N=C(NN(C2)C3=C(C=C(C=C3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C(=O)OC

Isomeric SMILES

CC1=CC=CC2=C1N=C(NN(C2)C3=C(C=C(C=C3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C(=O)OC

InChI

InChI=1S/C17H14N6O8/c1-9-4-3-5-10-8-20(19-16(17(24)31-2)18-14(9)10)15-12(22(27)28)6-11(21(25)26)7-13(15)23(29)30/h3-7H,8H2,1-2H3,(H,18,19)