Geometry & MOs

Info

ID:	220779
PubChem CID:	85239531
Reduced:	FON5C11H12 (1)
Stoich.:	ABC5D11E12 (1)
Weight, g/mol:	251.115758
ΔH_f, kcal/mol:	30.63
Dipole, Da:	4.01
IP(EA), eV:	-9.58(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 1-cyano-3-oxo-2-(2-oxopropyl)cyclohexane-1-carboxylate

Drug info:

PubChemData

Smile

CC1C(C(NN1)N=C(C2=CC=C(C=C2)F)[O-])[N+]#N

DOS

IR

Vibrations