Geometry & MOs

Info

ID:	401968
PubChem CID:	135053626
Reduced:	NO3C15H21 (1)
Stoich.:	AB3C15D21 (1)
Weight, g/mol:	326.126657
ΔH_f, kcal/mol:	-120.33
Dipole, Da:	4.58
IP(EA), eV:	-8.66(0.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

diethyl 2-(4-cyanophenyl)-5-methyl-1H-pyrrole-3,4-dicarboxylate

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C2CCCC(C2)(C(=O)OC)N

DOS

IR

Vibrations