Geometry & MOs

Info

ID:	63039
PubChem CID:	26738183
Reduced:	BrN2O4H9C16 (1)
Stoich.:	AB2C4D9E16 (1)
Weight, g/mol:	322.095357
ΔH_f, kcal/mol:	-17.23
Dipole, Da:	7.5
IP(EA), eV:	-10.19(-1.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4Z)-4-[(4-ethyl-3-nitrophenyl)methylidene]isoquinoline-1,3-dione

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)/C(=C/C3=CC(=C(C=C3)Br)[N+](=O)[O-])/C(=O)NC2=O

DOS

IR

Vibrations