Geometry & MOs

Info

ID:	383890
PubChem CID:	134975926
Reduced:	BO2N3C6H11 (1)
Stoich.:	AB2C3D6E11 (1)
Weight, g/mol:	163.1361
ΔH_f, kcal/mol:	-35.96
Dipole, Da:	4.91
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753040
Charge, e:	0

Chem-info

IUPAC name:

3-[(E)-but-2-enyl]-5-ethyl-2-methyl-1H-pyrrole

Drug info:

PubChemData

Smile

[B]1OC[C@@H](O1)[C@H](CCC)N=[N+]=[N-]

DOS

IR

Vibrations