2-[3-(3-tert-butyl-4-oxidanyl-phenyl)-2-oxidanyl-propyl]-5-nitro-isoindole-1,3-dione

Systemtic Name: 2-[3-(3-tert-butyl-4-oxidanyl-phenyl)-2-oxidanyl-propyl]-5-nitro-isoindole-1,3-dione Openeye Name: 2-[3-(3-tert-butyl-4-hydroxy-phenyl)-2-hydroxy-propyl]-5-nitro-isoindoline-1,3-dione CAS Name: 2-[3-(3-tert-butyl-4-hydroxyphenyl)-2-hydroxypropyl]-5-nitroisoindole-1,3-dione IUPAC Name: 2-[3-(3-tert-butyl-4-hydroxyphenyl)-2-hydroxypropyl]-5-nitroisoindole-1,3-dione Traditional Name: 2-[3-(3-tert-butyl-4-hydroxy-phenyl)-2-hydroxy-propyl]-5-nitro-isoindoline-1,3-quinone Formula: C21H22N2O6 MolecularWeight: 398.40918

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=C(C=CC(=C1)CC(CN2C(=O)C3=C(C2=O)C=C(C=C3)[N+](=O)[O-])O)O

Isomeric SMILES

CC(C)(C)C1=C(C=CC(=C1)CC(CN2C(=O)C3=C(C2=O)C=C(C=C3)[N+](=O)[O-])O)O

InChI

InChI=1S/C21H22N2O6/c1-21(2,3)17-9-12(4-7-18(17)25)8-14(24)11-22-19(26)15-6-5-13(23(28)29)10-16(15)20(22)27/h4-7,9-10,14,24-25H,8,11H2,1-3H3