Geometry & MOs

Info

ID:	327458
PubChem CID:	126689961
Reduced:	NO3C22H39 (1)
Stoich.:	AB3C22D39 (1)
Weight, g/mol:	308.01604
ΔH_f, kcal/mol:	-177.57
Dipole, Da:	9.35
IP(EA), eV:	-9.76(0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4E)-4-[(5-bromo-2-methylphenyl)methylidene]-5-methyldiazinane-3,6-dione

Drug info:

PubChemData

Smile

CCCCCCCC(=N)CC[C@H]1CC[C@@H]([C@@H]1C/C=C\CCCC(=O)O)O

DOS

IR

Vibrations