Geometry & MOs

Info

ID:	21669
PubChem CID:	589476
Reduced:	O2N3C11H11 (1)
Stoich.:	A2B3C11D11 (1)
Weight, g/mol:	217.085127
ΔH_f, kcal/mol:	-18.07
Dipole, Da:	8.23
IP(EA), eV:	-9.96(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-(2-cyanoethyl)-3-(cyanomethyl)-1H-pyrrole-2-carboxylate

Drug info:

PubChemData

Smile

COC(=O)C1=C(C(=CN1)CCC#N)CC#N

DOS

IR

Vibrations