Geometry & MOs

Info

ID:	373595
PubChem CID:	131317658
Reduced:	N2O3H8C11 (1)
Stoich.:	A2B3C8D11 (1)
Weight, g/mol:	279.02588
ΔH_f, kcal/mol:	-46.85
Dipole, Da:	3.99
IP(EA), eV:	-10.05(-2.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-bromo-4-tert-butyl-8aH-isoquinolin-1-one

Drug info:

PubChemData

Smile

C1=CC(=CN=C1)C2=CN=CC(C2=O)C(=O)O

DOS

IR

Vibrations