Geometry & MOs

Info

ID:	434982
PubChem CID:	135176143
Reduced:	BrNPCl2O2H11C16 (1)
Stoich.:	ABCD2E2F11G16 (1)
Weight, g/mol:	180.126263
ΔH_f, kcal/mol:	11.64
Dipole, Da:	2.98
IP(EA), eV:	-8.49(-1.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(7-methyl-2,7-diazabicyclo[4.2.0]octan-2-yl)prop-2-en-1-one

Drug info:

PubChemData

Smile

COC(=PC)C1=CC2=C(C(=C1)Cl)OC(=N2)C3=C(C(=CC=C3)Br)Cl

DOS

IR

Vibrations