2-(3,3-dimethylbut-1-ynyl)-4-nitro-benzoic acid

Systemtic Name: 2-(3,3-dimethylbut-1-ynyl)-4-nitro-benzoic acid Openeye Name: 2-(3,3-dimethylbut-1-ynyl)-4-nitro-benzoic acid CAS Name: 2-(3,3-dimethylbut-1-ynyl)-4-nitrobenzoic acid IUPAC Name: 2-(3,3-dimethylbut-1-ynyl)-4-nitrobenzoic acid Traditional Name: 2-(3,3-dimethylbut-1-ynyl)-4-nitro-benzoic acid Formula: C13H13NO4 MolecularWeight: 247.24662

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C#CC1=C(C=CC(=C1)[N+](=O)[O-])C(=O)O

Isomeric SMILES

CC(C)(C)C#CC1=C(C=CC(=C1)[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C13H13NO4/c1-13(2,3)7-6-9-8-10(14(17)18)4-5-11(9)12(15)16/h4-5,8H,1-3H3,(H,15,16)