Geometry & MOs

Info

ID:	340529
PubChem CID:	127262540
Reduced:	ON2C5H6 (2)
Stoich.:	AB2C5D6 (2)
Weight, g/mol:	254.105528
ΔH_f, kcal/mol:	-26.98
Dipole, Da:	2.39
IP(EA), eV:	-9.89(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3-cyano-4,5-dimethylphenyl)methyl 1H-pyrrole-2-carboxylate

Drug info:

PubChemData

Smile

CC(C)OC(=O)CC1=C2C=NNC2=NC=N1

DOS

IR

Vibrations