3-[[1-(1-adamantyl)-5-chloranyl-6-oxidanylidene-pyridazin-4-yl]amino]benzoic acid

Systemtic Name: 3-[[1-(1-adamantyl)-5-chloranyl-6-oxidanylidene-pyridazin-4-yl]amino]benzoic acid Openeye Name: 3-[[1-(1-adamantyl)-5-chloro-6-oxo-pyridazin-4-yl]amino]benzoic acid CAS Name: 3-[[1-(1-adamantyl)-5-chloro-6-oxo-4-pyridazinyl]amino]benzoic acid IUPAC Name: 3-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]benzoic acid Traditional Name: 3-[[1-(1-adamantyl)-5-chloro-6-keto-pyridazin-4-yl]amino]benzoic acid Formula: C21H22ClN3O3 MolecularWeight: 399.87068

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)N4C(=O)C(=C(C=N4)NC5=CC=CC(=C5)C(=O)O)Cl

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)N4C(=O)C(=C(C=N4)NC5=CC=CC(=C5)C(=O)O)Cl

InChI

InChI=1S/C21H22ClN3O3/c22-18-17(24-16-3-1-2-15(7-16)20(27)28)11-23-25(19(18)26)21-8-12-4-13(9-21)6-14(5-12)10-21/h1-3,7,11-14,24H,4-6,8-10H2,(H,27,28)