Geometry & MOs

Info

ID:	293416
PubChem CID:	117388108
Reduced:	BrNOC11H12 (1)
Stoich.:	ABCD11E12 (1)
Weight, g/mol:	254.050298
ΔH_f, kcal/mol:	2.11
Dipole, Da:	4.29
IP(EA), eV:	-9.42(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3E)-3-(3,4-difluoro-6-oxocyclohexa-2,4-dien-1-ylidene)-2-methyl-1H-pyrazole-5-carboxylic acid

Drug info:

PubChemData

Smile

CC(C)C1=C(C=C(C=C1Br)C#N)OC

DOS

IR

Vibrations