Geometry & MOs

Info

ID:	89108
PubChem CID:	49959428
Reduced:	BrN3O4H12C16 (1)
Stoich.:	AB3C4D12E16 (1)
Weight, g/mol:	331.095691
ΔH_f, kcal/mol:	22.07
Dipole, Da:	3.31
IP(EA), eV:	-9.33(-2.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(naphthalen-1-ylmethyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)Br)OCC2=NN=C(O2)C3=CC=C(C=C3)[N+](=O)[O-]

DOS

IR

Vibrations