Geometry & MOs

Info

ID:	234748
PubChem CID:	92303430
Reduced:	Cl2O2H6N6C13 (1)
Stoich.:	A2B2C6D6E13 (1)
Weight, g/mol:	324.060703
ΔH_f, kcal/mol:	130.35
Dipole, Da:	6.4
IP(EA), eV:	-9.52(-2.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-amino-5-[(E)-1-cyano-2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]-1H-pyrazole-4-carbonitrile

Drug info:

PubChemData

Smile

C1=C(C(=CC(=C1[N+](=O)[O-])Cl)Cl)/C=C(/C#N)\C2=C(C(=NN2)N)C#N

DOS

IR

Vibrations