3-nitro-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)benzenecarbonitrile

Systemtic Name: 3-nitro-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)benzenecarbonitrile Openeye Name: 3-nitro-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)benzonitrile CAS Name: 3-nitro-4-[4-(2-pyridin-1-iumyl)-1-piperazinyl]benzonitrile IUPAC Name: 3-nitro-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)benzonitrile Traditional Name: 3-nitro-4-(4-pyridin-1-ium-2-ylpiperazino)benzonitrile Formula: C16H16N5O2+ MolecularWeight: 310.33054

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C2=C(C=C(C=C2)C#N)[N+](=O)[O-])C3=CC=CC=[NH+]3

Isomeric SMILES

C1CN(CCN1C2=C(C=C(C=C2)C#N)[N+](=O)[O-])C3=CC=CC=[NH+]3

InChI

InChI=1S/C16H15N5O2/c17-12-13-4-5-14(15(11-13)21(22)23)19-7-9-20(10-8-19)16-3-1-2-6-18-16/h1-6,11H,7-10H2/p+1