2-[3-azanyl-1-(1,2-oxazol-3-yl)propoxy]-4-chloranyl-benzenecarbonitrile; (E)-but-2-enedioic acid

Systemtic Name: 2-[3-azanyl-1-(1,2-oxazol-3-yl)propoxy]-4-chloranyl-benzenecarbonitrile; (E)-but-2-enedioic acid Openeye Name: 2-(3-amino-1-isoxazol-3-yl-propoxy)-4-chloro-benzonitrile; fumaric acid CAS Name: 2-[3-amino-1-(3-isoxazolyl)propoxy]-4-chlorobenzonitrile; (E)-2-butenedioic acid IUPAC Name: 2-[3-amino-1-(1,2-oxazol-3-yl)propoxy]-4-chlorobenzonitrile; (E)-but-2-enedioic acid Traditional Name: 2-(3-amino-1-isoxazol-3-yl-propoxy)-4-chloro-benzonitrile; fumaric acid Formula: C17H16ClN3O6 MolecularWeight: 393.77844

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1Cl)OC(CCN)C2=NOC=C2)C#N.C(=CC(=O)O)C(=O)O

Isomeric SMILES

C1=CC(=C(C=C1Cl)OC(CCN)C2=NOC=C2)C#N.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C13H12ClN3O2.C4H4O4/c14-10-2-1-9(8-16)13(7-10)19-12(3-5-15)11-4-6-18-17-11;5-3(6)1-2-4(7)8/h1-2,4,6-7,12H,3,5,15H2;1-2H,(H,5,6)(H,7,8)/b;2-1+