Geometry & MOs

Info

ID:	286890
PubChem CID:	104223409
Reduced:	BrO3N4H11C12 (1)
Stoich.:	AB3C4D11E12 (1)
Weight, g/mol:	352.0171
ΔH_f, kcal/mol:	43.74
Dipole, Da:	8.15
IP(EA), eV:	-9.64(-1.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[[2-(4-bromo-2-nitrophenoxy)pyrimidin-5-yl]methyl]ethanamine

Drug info:

PubChemData

Smile

CNCC1=CN=C(N=C1)OC2=C(C=C(C=C2)Br)[N+](=O)[O-]

DOS

IR

Vibrations