Geometry & MOs

Info

ID:	373510
PubChem CID:	131316299
Reduced:	INO3C9H10 (1)
Stoich.:	ABC3D9E10 (1)
Weight, g/mol:	208.048407
ΔH_f, kcal/mol:	-93.85
Dipole, Da:	5.75
IP(EA), eV:	-8.76(-1.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(hydroxymethyl)-2-methoxy-5-nitrobenzonitrile

Drug info:

PubChemData

Smile

COC1=C(C=C(C(=C1)I)CC(=O)O)N

DOS

IR

Vibrations