Geometry & MOs

Info

ID:	20192
PubChem CID:	582640
Reduced:	NO2C5H5 (2)
Stoich.:	AB2C5D5 (2)
Weight, g/mol:	222.064057
ΔH_f, kcal/mol:	-46.87
Dipole, Da:	5.78
IP(EA), eV:	-10.28(-1.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(1,3-dihydroxy-2-nitropropyl)benzonitrile

Drug info:

PubChemData

Smile

C1=CC(=CC=C1C#N)C(C(CO)[N+](=O)[O-])O

DOS

IR

Vibrations