Geometry & MOs

Info

ID:	373551
PubChem CID:	131316950
Reduced:	N2F3H3O3C7 (1)
Stoich.:	A2B3C3D3E7 (1)
Weight, g/mol:	256.98515
ΔH_f, kcal/mol:	-149.6
Dipole, Da:	2.37
IP(EA), eV:	-11.28(-2.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(2-bromo-5-fluoro-3-methoxyphenyl)propanenitrile

Drug info:

PubChemData

Smile

C1=C(C=NC(=C1C(F)(F)F)C=O)[N+](=O)[O-]

DOS

IR

Vibrations