2-[2-(1-adamantylcarbonyloxy)-4-nitro-phenyl]-3H-benzimidazole-5-carboxylic acid

Systemtic Name: 2-[2-(1-adamantylcarbonyloxy)-4-nitro-phenyl]-3H-benzimidazole-5-carboxylic acid Openeye Name: 2-[2-(adamantane-1-carbonyloxy)-4-nitro-phenyl]-3H-benzimidazole-5-carboxylic acid CAS Name: 2-[2-[1-adamantyl(oxo)methoxy]-4-nitrophenyl]-3H-benzimidazole-5-carboxylic acid IUPAC Name: 2-[2-(adamantane-1-carbonyloxy)-4-nitrophenyl]-3H-benzimidazole-5-carboxylic acid Traditional Name: 2-[2-(adamantane-1-carbonyloxy)-4-nitro-phenyl]-3H-benzimidazole-5-carboxylic acid Formula: C25H23N3O6 MolecularWeight: 461.46662

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)C(=O)OC4=C(C=CC(=C4)[N+](=O)[O-])C5=NC6=C(N5)C=C(C=C6)C(=O)O

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)C(=O)OC4=C(C=CC(=C4)[N+](=O)[O-])C5=NC6=C(N5)C=C(C=C6)C(=O)O

InChI

InChI=1S/C25H23N3O6/c29-23(30)16-1-4-19-20(8-16)27-22(26-19)18-3-2-17(28(32)33)9-21(18)34-24(31)25-10-13-5-14(11-25)7-15(6-13)12-25/h1-4,8-9,13-15H,5-7,10-12H2,(H,26,27)(H,29,30)