Geometry & MOs

Info

ID:	186027
PubChem CID:	77381730
Reduced:	ON2H9C10 (2)
Stoich.:	AB2C9D10 (2)
Weight, g/mol:	410.010409
ΔH_f, kcal/mol:	70.09
Dipole, Da:	4.32
IP(EA), eV:	-9.64(-1.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(4-chlorophenyl)acetonitrile;2-(3,5-dichlorophenyl)-1,2,4-triazinane-3,5-dione

Drug info:

PubChemData

Smile

CC(=O)C1=CC=C(C=C1)C#CCNCC2C=CC3=NC(=NC(=O)C3=C2)N

DOS

IR

Vibrations