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

Systemtic Name: 4-(1,4-diazepan-4-ium-1-ylcarbonyl)benzenecarbonitrile Openeye Name: 4-(1,4-diazepan-4-ium-1-carbonyl)benzonitrile CAS Name: 4-[1,4-diazepan-4-ium-1-yl(oxo)methyl]benzonitrile IUPAC Name: 4-(1,4-diazepan-4-ium-1-carbonyl)benzonitrile Traditional Name: 4-(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=C(C=C2)C#N

Isomeric SMILES

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

InChI

InChI=1S/C13H15N3O/c14-10-11-2-4-12(5-3-11)13(17)16-8-1-6-15-7-9-16/h2-5,15H,1,6-9H2/p+1