Geometry & MOs

Info

ID:	178963
PubChem CID:	76409914
Reduced:	BrNOC16H20 (1)
Stoich.:	ABCD16E20 (1)
Weight, g/mol:	262.052447
ΔH_f, kcal/mol:	36.3
Dipole, Da:	3.43
IP(EA), eV:	-8.69(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(3,5-dioxo-1,2,4-triazinan-6-yl)sulfanylmethyl]benzonitrile

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC2=CC(C(=O)N=C2C=C1)CCCBr

DOS

IR

Vibrations