3-oxidanylidene-2-(phenylmethyl)butanenitrile hydrate

Systemtic Name: 3-oxidanylidene-2-(phenylmethyl)butanenitrile hydrate Openeye Name: 2-benzyl-3-oxo-butanenitrile hydrate CAS Name: 3-oxo-2-(phenylmethyl)butanenitrile hydrate IUPAC Name: 2-benzyl-3-oxobutanenitrile hydrate Traditional Name: 2-benzyl-3-keto-butyronitrile hydrate Formula: C11H13NO2 MolecularWeight: 191.22642

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)C(CC1=CC=CC=C1)C#N.O

Isomeric SMILES

CC(=O)C(CC1=CC=CC=C1)C#N.O

InChI

InChI=1S/C11H11NO.H2O/c1-9(13)11(8-12)7-10-5-3-2-4-6-10;/h2-6,11H,7H2,1H3;1H2