Geometry & MOs

Info

ID:	28096
PubChem CID:	825542
Reduced:	NO2H7C8 (2)
Stoich.:	AB2C7D8 (2)
Weight, g/mol:	251.021002
ΔH_f, kcal/mol:	-48.42
Dipole, Da:	3.45
IP(EA), eV:	-8.81(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-chloro-3-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine

Drug info:

PubChemData

Smile

CC(=NNC(=O)C1=CC2=C(C=C1)OCO2)/C=C/C3=CC=CO3

DOS

IR

Vibrations