2-[(3-tert-butyl-1-chloranyl-4-nitro-4-oxidanyl-cyclohexa-2,5-dien-1-yl)diazenyl]propanoic acid

Systemtic Name: 2-[(3-tert-butyl-1-chloranyl-4-nitro-4-oxidanyl-cyclohexa-2,5-dien-1-yl)diazenyl]propanoic acid Openeye Name: 2-(3-tert-butyl-1-chloro-4-hydroxy-4-nitro-cyclohexa-2,5-dien-1-yl)azopropanoic acid CAS Name: 2-[(3-tert-butyl-1-chloro-4-hydroxy-4-nitro-1-cyclohexa-2,5-dienyl)azo]propanoic acid IUPAC Name: 2-[(3-tert-butyl-1-chloro-4-hydroxy-4-nitrocyclohexa-2,5-dien-1-yl)diazenyl]propanoic acid Traditional Name: 2-(3-tert-butyl-1-chloro-4-hydroxy-4-nitro-cyclohexa-2,5-dien-1-yl)azopropionic acid Formula: C13H18ClN3O5 MolecularWeight: 331.75212

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)O)N=NC1(C=CC(C(=C1)C(C)(C)C)([N+](=O)[O-])O)Cl

Isomeric SMILES

CC(C(=O)O)N=NC1(C=CC(C(=C1)C(C)(C)C)([N+](=O)[O-])O)Cl

InChI

InChI=1S/C13H18ClN3O5/c1-8(10(18)19)15-16-12(14)5-6-13(20,17(21)22)9(7-12)11(2,3)4/h5-8,20H,1-4H3,(H,18,19)