2-[[(E)-2-cyano-3-oxidanylidene-3-[(phenylmethyl)amino]prop-1-enyl]azaniumyl]ethanoate

Systemtic Name: 2-[[(E)-2-cyano-3-oxidanylidene-3-[(phenylmethyl)amino]prop-1-enyl]azaniumyl]ethanoate Openeye Name: 2-[[(E)-3-(benzylamino)-2-cyano-3-oxo-prop-1-enyl]ammonio]acetate CAS Name: 2-[[(E)-2-cyano-3-oxo-3-[(phenylmethyl)amino]prop-1-enyl]ammonio]acetate IUPAC Name: 2-[[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]azaniumyl]acetate Traditional Name: 2-[[(E)-3-(benzylamino)-2-cyano-3-keto-prop-1-enyl]ammonio]acetate Formula: C13H13N3O3 MolecularWeight: 259.26062

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CNC(=O)C(=C[NH2+]CC(=O)[O-])C#N

Isomeric SMILES

C1=CC=C(C=C1)CNC(=O)/C(=C/[NH2+]CC(=O)[O-])/C#N

InChI

InChI=1S/C13H13N3O3/c14-6-11(8-15-9-12(17)18)13(19)16-7-10-4-2-1-3-5-10/h1-5,8,15H,7,9H2,(H,16,19)(H,17,18)/b11-8+