(E)-but-2-enedioic acid; 2-(tert-butylamino)-1-(3-nitrophenyl)propan-1-one

Systemtic Name: (E)-but-2-enedioic acid; 2-(tert-butylamino)-1-(3-nitrophenyl)propan-1-one Openeye Name: 2-(tert-butylamino)-1-(3-nitrophenyl)propan-1-one; fumaric acid CAS Name: (E)-2-butenedioic acid; 2-(tert-butylamino)-1-(3-nitrophenyl)-1-propanone IUPAC Name: (E)-but-2-enedioic acid; 2-(tert-butylamino)-1-(3-nitrophenyl)propan-1-one Traditional Name: 2-(tert-butylamino)-1-(3-nitrophenyl)propan-1-one; fumaric acid Formula: C17H22N2O7 MolecularWeight: 366.36578

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C13H18N2O3.C4H4O4/c1-9(14-13(2,3)4)12(16)10-6-5-7-11(8-10)15(17)18;5-3(6)1-2-4(7)8/h5-9,14H,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+