Geometry & MOs

Info

ID:	230087
PubChem CID:	87570102
Reduced:	NOSiC31H49 (1)
Stoich.:	ABCD31E49 (1)
Weight, g/mol:	258.067224
ΔH_f, kcal/mol:	-42.57
Dipole, Da:	3.93
IP(EA), eV:	-8.22(0.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(2-chloropyrimidin-4-yl)-5-(dimethylamino)benzonitrile

Drug info:

PubChemData

Smile

CC(C)[Si](C(C)C)(C(C)C)OC1CC[C@@]2([C@@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)C(=C)C(=C)C4C#N)C)C

DOS

IR

Vibrations