Geometry & MOs

Info

ID:	373532
PubChem CID:	131316554
Reduced:	BrNOC13H14 (1)
Stoich.:	ABCD13E14 (1)
Weight, g/mol:	223.075705
ΔH_f, kcal/mol:	7.99
Dipole, Da:	2.36
IP(EA), eV:	-9.1(-0.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[5-(aminomethyl)-1,2,4-oxadiazol-3-ylidene]-5-fluoro-2-methylcyclohexa-2,5-dien-1-one

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1O)C(CC#N)C2CC2)Br

DOS

IR

Vibrations