Geometry & MOs

Info

ID:	198897
PubChem CID:	79169466
Reduced:	BrNOC12H16 (1)
Stoich.:	ABCD12E16 (1)
Weight, g/mol:	275.090606
ΔH_f, kcal/mol:	-18.71
Dipole, Da:	3.8
IP(EA), eV:	-8.83(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[3-[2-(cyanomethylamino)-2-oxoethoxy]-6-methylpyridin-2-yl]prop-2-enoic acid

Drug info:

PubChemData

Smile

CC1=NC(=C(C=C1)OCC2CCC2)CBr

DOS

IR

Vibrations