4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-nitro-benzenecarbonitrile

Systemtic Name: 4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-nitro-benzenecarbonitrile Openeye Name: 4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-nitro-benzonitrile CAS Name: 4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-pyrrolidinyl]-3-nitrobenzonitrile IUPAC Name: 4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-nitrobenzonitrile Traditional Name: 4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidino]-3-nitro-benzonitrile Formula: C20H19N3O4 MolecularWeight: 365.38256

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(N(C1)C2=C(C=C(C=C2)C#N)[N+](=O)[O-])C3=CC4=C(C=C3)OCCCO4

Isomeric SMILES

C1C[C@H](N(C1)C2=C(C=C(C=C2)C#N)[N+](=O)[O-])C3=CC4=C(C=C3)OCCCO4

InChI

InChI=1S/C20H19N3O4/c21-13-14-4-6-17(18(11-14)23(24)25)22-8-1-3-16(22)15-5-7-19-20(12-15)27-10-2-9-26-19/h4-7,11-12,16H,1-3,8-10H2/t16-/m0/s1