Geometry & MOs

Info

ID:	387858
PubChem CID:	134987155
Reduced:	NO2C8H12 (1)
Stoich.:	AB2C8D12 (1)
Weight, g/mol:	236.106196
ΔH_f, kcal/mol:	-40.75
Dipole, Da:	2.3
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.028367
Charge, e:	0

Chem-info

IUPAC name:

4-phenyl-6-[[(E)-prop-1-enyl]amino]pyrimidine-5-carbonitrile

Drug info:

PubChemData

Smile

C[N+]1=CC(=C(C=C1)OC)OC

DOS

IR

Vibrations