Geometry & MOs

Info

ID:	391060
PubChem CID:	135002561
Reduced:	NO2C18H18 (1)
Stoich.:	AB2C18D18 (1)
Weight, g/mol:	395.03823
ΔH_f, kcal/mol:	-10.3
Dipole, Da:	1.7
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.300221
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 4-iodo-2-[(E)-2-phenylethenyl]pyrrole-1-carboxylate

Drug info:

PubChemData

Smile

CC[N+]1=C(OC(=C1C2=CC=C(C=C2)C)O)C3=CC=CC=C3

DOS

IR

Vibrations