The three atoms in a cyanate ion lie on a straight line, giving the ion a linear structure. The electronic structure is described most simply as
: :Ö̤−C≡N:
with a single C−O bond and a triple C≡N bond. (Or more completely as :Ö̤−C≡N: ↔ Ö̤=C=N̤̈ ↔ :O≡C−N̤̈:) The infrared spectrum of a cyanate salt has a band at ca. 2096 cm; such a high frequency is characteristic of a triple bond.
The cyanate ion is a Lewis base. Both the oxygen and nitrogen atoms carry a lone pair of electrons and either one, the other, or both can be donated to Lewis acid acceptors. It can be described as an ambidentate ligand.