4-[[4-(3-nitro-4-phenylazanyl-phenyl)carbonyl-1,4-diazepan-1-yl]methyl]benzenecarbonitrile

Systemtic Name: 4-[[4-(3-nitro-4-phenylazanyl-phenyl)carbonyl-1,4-diazepan-1-yl]methyl]benzenecarbonitrile Openeye Name: 4-[[4-(4-anilino-3-nitro-benzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile CAS Name: 4-[[4-[(4-anilino-3-nitrophenyl)-oxomethyl]-1,4-diazepan-1-yl]methyl]benzonitrile IUPAC Name: 4-[[4-(4-anilino-3-nitrobenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile Traditional Name: 4-[[4-(4-anilino-3-nitro-benzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile Formula: C26H25N5O3 MolecularWeight: 455.5084

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(C1)C(=O)C2=CC(=C(C=C2)NC3=CC=CC=C3)[N+](=O)[O-])CC4=CC=C(C=C4)C#N

Isomeric SMILES

C1CN(CCN(C1)C(=O)C2=CC(=C(C=C2)NC3=CC=CC=C3)[N+](=O)[O-])CC4=CC=C(C=C4)C#N

InChI

InChI=1S/C26H25N5O3/c27-18-20-7-9-21(10-8-20)19-29-13-4-14-30(16-15-29)26(32)22-11-12-24(25(17-22)31(33)34)28-23-5-2-1-3-6-23/h1-3,5-12,17,28H,4,13-16,19H2