3-(1,4-diazepan-4-ium-1-ylcarbonyl)benzenecarbonitrile

Systemtic Name: 3-(1,4-diazepan-4-ium-1-ylcarbonyl)benzenecarbonitrile Openeye Name: 3-(1,4-diazepan-4-ium-1-carbonyl)benzonitrile CAS Name: 3-[1,4-diazepan-4-ium-1-yl(oxo)methyl]benzonitrile IUPAC Name: 3-(1,4-diazepan-4-ium-1-carbonyl)benzonitrile Traditional Name: 3-(1,4-diazepan-4-ium-1-carbonyl)benzonitrile Formula: C13H16N3O+ MolecularWeight: 230.28564

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH2+]CCN(C1)C(=O)C2=CC=CC(=C2)C#N

Isomeric SMILES

C1C[NH2+]CCN(C1)C(=O)C2=CC=CC(=C2)C#N

InChI

InChI=1S/C13H15N3O/c14-10-11-3-1-4-12(9-11)13(17)16-7-2-5-15-6-8-16/h1,3-4,9,15H,2,5-8H2/p+1