Geometry & MOs

Info

ID:	226680
PubChem CID:	87556841
Reduced:	N2O4C9H15 (1)
Stoich.:	A2B4C9D15 (1)
Weight, g/mol:	198.090546
ΔH_f, kcal/mol:	-126.26
Dipole, Da:	8.42
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754269
Charge, e:	0

Chem-info

IUPAC name:

2-[4,5-bis(cyanomethyl)-2-methyl-1H-pyrrol-3-yl]acetonitrile

Drug info:

PubChemData

Smile

CC(=O)OC(CC(=O)O)C[N+](C)(C)C#N

DOS

IR

Vibrations