Geometry & MOs

Info

ID:	260569
PubChem CID:	103195570
Reduced:	BrON3C14H14 (1)
Stoich.:	ABC3D14E14 (1)
Weight, g/mol:	235.14331
ΔH_f, kcal/mol:	21.37
Dipole, Da:	6.0
IP(EA), eV:	-9.4(-1.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-5-one

Drug info:

PubChemData

Smile

C1CC2C(CNC2=O)N(C1)C3=C(C(=CC=C3)Br)C#N

DOS

IR

Vibrations