Geometry & MOs

Info

ID:	204979
PubChem CID:	80039021
Reduced:	N3O5C11H11 (1)
Stoich.:	A3B5C11D11 (1)
Weight, g/mol:	228.064726
ΔH_f, kcal/mol:	-76.43
Dipole, Da:	6.66
IP(EA), eV:	-9.55(-1.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(3-methylpyrazol-1-yl)-2-nitrobenzonitrile

Drug info:

PubChemData

Smile

COC(=O)C(CO)NC1=CC(=C(C=C1)C#N)[N+](=O)[O-]

DOS

IR

Vibrations