Geometry & MOs

Info

ID:	315747
PubChem CID:	126628661
Reduced:	BrO2N3C9H16 (1)
Stoich.:	AB2C3D9E16 (1)
Weight, g/mol:	283.157229
ΔH_f, kcal/mol:	-30.1
Dipole, Da:	2.22
IP(EA), eV:	-9.06(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (E)-4-(3-ethylisoquinolin-6-yl)-2,2-dimethylbut-3-enoate

Drug info:

PubChemData

Smile

C/C=C/C(=N\NC(C)Br)/C(=O)N(C)OC

DOS

IR

Vibrations