Molecule ID: 11449993

IUPAC Name: (E)-2-cyano-N,N-diethyl-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide

Description: The molecule is a C-nitro compound that is entacapone in which the phenolic hydroxy group that is meta to the nitro group has been converted into the corresponding methyl ether. It is an aromatic ether, a monocarboxylic acid amide, a nitrile and a member of 2-nitrophenols. It derives from a 5-nitrovanillin and an entacapone.

SMILES: CCN(CC)C(=O)/C(C#N)=C/c1cc(OC)c(O)c([N+](=O)[O-])c1

SELFIES: [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][/C][Branch1][Ring1][C][#N][=C][/C][=C][C][Branch1][Ring1][O][C][=C][Branch1][C][O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][N]

InChI: InChI=1S/C15H17N3O5/c1-4-17(5-2)15(20)11(9-16)6-10-7-12(18(21)22)14(19)13(8-10)23-3/h6-8,19H,4-5H2,1-3H3/b11-6+

Molecular Properties:
- Polar Surface Area: 119.0 Ų
- LogP: 2.5