4-(3,4-dimethylphenyl)-2-(2-nitro-5-piperazin-1-yl-phenyl)phthalazin-1-one

Systemtic Name: 4-(3,4-dimethylphenyl)-2-(2-nitro-5-piperazin-1-yl-phenyl)phthalazin-1-one Openeye Name: 4-(3,4-dimethylphenyl)-2-(2-nitro-5-piperazin-1-yl-phenyl)phthalazin-1-one CAS Name: 4-(3,4-dimethylphenyl)-2-[2-nitro-5-(1-piperazinyl)phenyl]-1-phthalazinone IUPAC Name: 4-(3,4-dimethylphenyl)-2-(2-nitro-5-piperazin-1-ylphenyl)phthalazin-1-one Traditional Name: 4-(3,4-dimethylphenyl)-2-(2-nitro-5-piperazino-phenyl)phthalazin-1-one Formula: C26H25N5O3 MolecularWeight: 455.5084

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C2=NN(C(=O)C3=CC=CC=C32)C4=C(C=CC(=C4)N5CCNCC5)[N+](=O)[O-])C

Isomeric SMILES

CC1=C(C=C(C=C1)C2=NN(C(=O)C3=CC=CC=C32)C4=C(C=CC(=C4)N5CCNCC5)[N+](=O)[O-])C

InChI

InChI=1S/C26H25N5O3/c1-17-7-8-19(15-18(17)2)25-21-5-3-4-6-22(21)26(32)30(28-25)24-16-20(9-10-23(24)31(33)34)29-13-11-27-12-14-29/h3-10,15-16,27H,11-14H2,1-2H3