Geometry & MOs

Info

ID:	184169
PubChem CID:	77123381
Reduced:	BrN3O3C14H18 (1)
Stoich.:	AB3C3D14E18 (1)
Weight, g/mol:	359.95264
ΔH_f, kcal/mol:	-39.53
Dipole, Da:	9.04
IP(EA), eV:	-9.99(-1.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(3-chlorophenyl)methyl]-5-iodo-6-methyl-5H-pyrimidin-4-one

Drug info:

PubChemData

Smile

CCCC1C(C(=O)NC(N1)C2=C(C=CC(=C2)[N+](=O)[O-])C)Br

DOS

IR

Vibrations