Geometry & MOs

Info

ID:	373807
PubChem CID:	131320243
Reduced:	BrON3C8H8 (1)
Stoich.:	ABC3D8E8 (1)
Weight, g/mol:	165.090212
ΔH_f, kcal/mol:	19.56
Dipole, Da:	4.33
IP(EA), eV:	-10.04(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)propanenitrile

Drug info:

PubChemData

Smile

C1CC(C2=C1NN=C2Br)(CC#N)O

DOS

IR

Vibrations