Geometry & MOs

Info

ID:	286175
PubChem CID:	104158434
Reduced:	BrN2O2C14H17 (1)
Stoich.:	AB2C2D14E17 (1)
Weight, g/mol:	308.119464
ΔH_f, kcal/mol:	-37.97
Dipole, Da:	4.61
IP(EA), eV:	-8.78(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[5-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4-nitrothiophen-2-yl]ethanone

Drug info:

PubChemData

Smile

C1CN(CCC1OCCO)C2=C(C=C(C=C2)Br)C#N

DOS

IR

Vibrations