Geometry & MOs

Info

ID:	228198
PubChem CID:	87563646
Reduced:	BrON3C13H14 (1)
Stoich.:	ABC3D13E14 (1)
Weight, g/mol:	291.00072
ΔH_f, kcal/mol:	11.12
Dipole, Da:	2.99
IP(EA), eV:	-8.58(-0.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-(5-bromopyridin-3-yl)-1-(1-methylpyrazol-3-yl)prop-2-en-1-one

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)CNC2=C(C=CC(=N2)Br)N

DOS

IR

Vibrations