Geometry & MOs

Info

ID:	374889
PubChem CID:	131349655
Reduced:	ISN2O2H5C10 (1)
Stoich.:	ABC2D2E5F10 (1)
Weight, g/mol:	262.96942
ΔH_f, kcal/mol:	78.77
Dipole, Da:	3.17
IP(EA), eV:	-9.63(-1.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(2-bromophenyl)-5-oxo-1,4-dihydropyrazole-3-carbonitrile

Drug info:

PubChemData

Smile

C1=CC2=C(C=C1I)C(=C(S2)CC#N)[N+](=O)[O-]

DOS

IR

Vibrations