Geometry & MOs

Info

ID:	294732
PubChem CID:	117486430
Reduced:	BrNO3C12H16 (1)
Stoich.:	ABC3D12E16 (1)
Weight, g/mol:	302.163043
ΔH_f, kcal/mol:	-98.62
Dipole, Da:	4.65
IP(EA), eV:	-8.89(-0.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3Z)-3-(5-tert-butyl-3-ethyl-6-oxocyclohexa-2,4-dien-1-ylidene)-2-methyl-1H-pyrazole-5-carboxylic acid

Drug info:

PubChemData

Smile

CC(CC1=C2C(=CC(=C1OC)Br)OCCO2)N

DOS

IR

Vibrations