(E)-but-2-enedioic acid; 4-chloranyl-2-[3-(methylaminomethyl)-2-oxidanyl-phenoxy]benzenecarbonitrile

Systemtic Name: (E)-but-2-enedioic acid; 4-chloranyl-2-[3-(methylaminomethyl)-2-oxidanyl-phenoxy]benzenecarbonitrile Openeye Name: 4-chloro-2-[2-hydroxy-3-(methylaminomethyl)phenoxy]benzonitrile; fumaric acid CAS Name: (E)-2-butenedioic acid; 4-chloro-2-[2-hydroxy-3-(methylaminomethyl)phenoxy]benzonitrile IUPAC Name: (E)-but-2-enedioic acid; 4-chloro-2-[2-hydroxy-3-(methylaminomethyl)phenoxy]benzonitrile Traditional Name: 4-chloro-2-[2-hydroxy-3-(methylaminomethyl)phenoxy]benzonitrile; fumaric acid Formula: C19H17ClN2O6 MolecularWeight: 404.80108

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Descriptors Computed from Structure

Canonical SMILES:

CNCC1=C(C(=CC=C1)OC2=C(C=CC(=C2)Cl)C#N)O.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CNCC1=C(C(=CC=C1)OC2=C(C=CC(=C2)Cl)C#N)O.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C15H13ClN2O2.C4H4O4/c1-18-9-11-3-2-4-13(15(11)19)20-14-7-12(16)6-5-10(14)8-17;5-3(6)1-2-4(7)8/h2-7,18-19H,9H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+