Geometry & MOs

Info

ID:	374412
PubChem CID:	131328733
Reduced:	NSO2C12H13 (1)
Stoich.:	ABC2D12E13 (1)
Weight, g/mol:	314.97563
ΔH_f, kcal/mol:	-60.22
Dipole, Da:	3.85
IP(EA), eV:	-8.36(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-(3-cyano-2-iodo-5-methylphenyl)acetate

Drug info:

PubChemData

Smile

CCC1=CC(=C2C(=C1C(=O)OC)C=CS2)N

DOS

IR

Vibrations