Geometry & MOs

Info

ID:	411807
PubChem CID:	135084652
Reduced:	ClNOC12H12 (1)
Stoich.:	ABCD12E12 (1)
Weight, g/mol:	338.01676
ΔH_f, kcal/mol:	-10.87
Dipole, Da:	3.47
IP(EA), eV:	-9.11(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(3,3-dimethylbut-1-ynyl)-2-(2-iodoethynyl)-4-methoxybenzene

Drug info:

PubChemData

Smile

CC(=O)NC(=C)/C=C/C1=CC=C(C=C1)Cl

DOS

IR

Vibrations