Geometry & MOs

Info

ID:	395640
PubChem CID:	135026071
Reduced:	O3C14H17 (1)
Stoich.:	A3B14C17 (1)
Weight, g/mol:	268.121178
ΔH_f, kcal/mol:	-96.77
Dipole, Da:	3.04
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.758119
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 3-(2-isocyanophenyl)pyrrole-1-carboxylate

Drug info:

PubChemData

Smile

COC(=O)[CH][C@@H]1CCC[C@]1(C2=CC=CC=C2)O

DOS

IR

Vibrations