1-[2-[(2-bromanyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl]cycloheptane-1-carboxylic acid

Systemtic Name: 1-[2-[(2-bromanyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl]cycloheptane-1-carboxylic acid Openeye Name: 1-[2-(2-bromo-4-thiocyanato-anilino)-2-oxo-ethyl]cycloheptanecarboxylic acid CAS Name: 1-[2-(2-bromo-4-thiocyanatoanilino)-2-oxoethyl]-1-cycloheptanecarboxylic acid IUPAC Name: 1-[2-(2-bromo-4-thiocyanatoanilino)-2-oxoethyl]cycloheptane-1-carboxylic acid Traditional Name: 1-[2-(2-bromo-4-thiocyanato-anilino)-2-keto-ethyl]cycloheptanecarboxylic acid Formula: C17H19BrN2O3S MolecularWeight: 411.31336

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCC(CC1)(CC(=O)NC2=C(C=C(C=C2)SC#N)Br)C(=O)O

Isomeric SMILES

C1CCCC(CC1)(CC(=O)NC2=C(C=C(C=C2)SC#N)Br)C(=O)O

InChI

InChI=1S/C17H19BrN2O3S/c18-13-9-12(24-11-19)5-6-14(13)20-15(21)10-17(16(22)23)7-3-1-2-4-8-17/h5-6,9H,1-4,7-8,10H2,(H,20,21)(H,22,23)