(E)-4-[3-azanyl-1-(1,2-oxazol-3-yl)propoxy]-4-oxidanylidene-but-2-enoic acid; 4-chloranyl-3-fluoranyl-6-oxidanylidene-cyclohexa-1,3-diene-1-carbonitrile

Systemtic Name: (E)-4-[3-azanyl-1-(1,2-oxazol-3-yl)propoxy]-4-oxidanylidene-but-2-enoic acid; 4-chloranyl-3-fluoranyl-6-oxidanylidene-cyclohexa-1,3-diene-1-carbonitrile Openeye Name: (E)-4-(3-amino-1-isoxazol-3-yl-propoxy)-4-oxo-but-2-enoic acid; 4-chloro-3-fluoro-6-oxo-cyclohexa-1,3-diene-1-carbonitrile CAS Name: (E)-4-[3-amino-1-(3-isoxazolyl)propoxy]-4-oxo-2-butenoic acid; 4-chloro-3-fluoro-6-oxo-1-cyclohexa-1,3-dienecarbonitrile IUPAC Name: (E)-4-[3-amino-1-(1,2-oxazol-3-yl)propoxy]-4-oxobut-2-enoic acid; 4-chloro-3-fluoro-6-oxocyclohexa-1,3-diene-1-carbonitrile Traditional Name: (E)-4-(3-amino-1-isoxazol-3-yl-propoxy)-4-keto-but-2-enoic acid; 4-chloro-3-fluoro-6-keto-cyclohexa-1,3-diene-1-carbonitrile Formula: C17H15ClFN3O6 MolecularWeight: 411.768903

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Descriptors Computed from Structure

Canonical SMILES:

C1C(=C(C=C(C1=O)C#N)F)Cl.C1=CON=C1C(CCN)OC(=O)C=CC(=O)O

Isomeric SMILES

C1C(=C(C=C(C1=O)C#N)F)Cl.C1=CON=C1C(CCN)OC(=O)/C=C/C(=O)O

InChI

InChI=1S/C10H12N2O5.C7H3ClFNO/c11-5-3-8(7-4-6-16-12-7)17-10(15)2-1-9(13)14;8-5-2-7(11)4(3-10)1-6(5)9/h1-2,4,6,8H,3,5,11H2,(H,13,14);1H,2H2/b2-1+;