4-methyl-N-[(Z)-3-nitrobut-2-en-2-yl]aniline hydrate

Systemtic Name: 4-methyl-N-[(Z)-3-nitrobut-2-en-2-yl]aniline hydrate Openeye Name: 4-methyl-N-[(Z)-1-methyl-2-nitro-prop-1-enyl]aniline hydrate CAS Name: 4-methyl-N-[(Z)-3-nitrobut-2-en-2-yl]aniline hydrate IUPAC Name: 4-methyl-N-[(Z)-3-nitrobut-2-en-2-yl]aniline hydrate Traditional Name: [(Z)-1-methyl-2-nitro-prop-1-enyl]-(p-tolyl)amine hydrate Formula: C22H30N4O5 MolecularWeight: 430.4974

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/2C11H14N2O2.H2O/c2*1-8-4-6-11(7-5-8)12-9(2)10(3)13(14)15;/h2*4-7,12H,1-3H3;1H2/b2*10-9-;