Geometry & MOs

Info

ID:	294555
PubChem CID:	117470159
Reduced:	BrFO3C11H12 (1)
Stoich.:	ABC3D11E12 (1)
Weight, g/mol:	291.049135
ΔH_f, kcal/mol:	-150.24
Dipole, Da:	3.16
IP(EA), eV:	-9.01(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(2-methoxycarbonyl-6-nitrophenyl)-1H-pyrazole-5-carboxylic acid

Drug info:

PubChemData

Smile

C1COC2=C(C(=C(C=C2O1)F)CCCO)Br

DOS

IR

Vibrations