Geometry & MOs

Info

ID:	294947
PubChem CID:	117507464
Reduced:	BrN2O3C13H13 (1)
Stoich.:	AB2C3D13E13 (1)
Weight, g/mol:	324.01095
ΔH_f, kcal/mol:	-34.1
Dipole, Da:	3.48
IP(EA), eV:	-9.1(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(5Z)-5-(3-bromo-6-oxo-4-propan-2-ylcyclohexa-2,4-dien-1-ylidene)-1,2-dihydropyrazole-3-carboxylic acid

Drug info:

PubChemData

Smile

CC1=C2C(=CC(=C1C3=CC(=NO3)N)Br)OCCCO2

DOS

IR

Vibrations