Geometry & MOs

Info

ID:	320426
PubChem CID:	126660809
Reduced:	O3F5N8H23C27 (1)
Stoich.:	A3B5C8D23E27 (1)
Weight, g/mol:	211.074562
ΔH_f, kcal/mol:	-202.19
Dipole, Da:	9.68
IP(EA), eV:	-9.39(-1.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(2-cyanoethyl)-4-(cyanomethoxy)benzonitrile

Drug info:

PubChemData

Smile

CNC(=O)/C=C/CNC(=O)N1CCC(C1)N2C3=NC=NC(=C3C(=N2)C4=C(C=C(C=C4)OC5=C(C(=CC(=C5F)F)F)F)F)N

DOS

IR

Vibrations