(2E)-2-(azepan-2-ylidene)-1-(4-methylphenyl)-2-nitro-ethanone hydrate

Systemtic Name: (2E)-2-(azepan-2-ylidene)-1-(4-methylphenyl)-2-nitro-ethanone hydrate Openeye Name: (2E)-2-(azepan-2-ylidene)-2-nitro-1-(p-tolyl)ethanone hydrate CAS Name: (2E)-2-(2-azepanylidene)-1-(4-methylphenyl)-2-nitroethanone hydrate IUPAC Name: (2E)-2-(azepan-2-ylidene)-1-(4-methylphenyl)-2-nitroethanone hydrate Traditional Name: (2E)-2-(azepan-2-ylidene)-2-nitro-1-(p-tolyl)ethanone hydrate Formula: C15H20N2O4 MolecularWeight: 292.3303

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(=O)C(=C2CCCCCN2)[N+](=O)[O-].O

Isomeric SMILES

CC1=CC=C(C=C1)C(=O)/C(=C\2/CCCCCN2)/[N+](=O)[O-].O

InChI

InChI=1S/C15H18N2O3.H2O/c1-11-6-8-12(9-7-11)15(18)14(17(19)20)13-5-3-2-4-10-16-13;/h6-9,16H,2-5,10H2,1H3;1H2/b14-13+;