Geometry & MOs

Info

ID:	61
PubChem CID:	2036
Reduced:	NBr2O3C9H9 (1)
Stoich.:	AB2C3D9E9 (1)
Weight, g/mol:	338.89287
ΔH_f, kcal/mol:	-66.59
Dipole, Da:	5.68
IP(EA), eV:	-9.77(-1.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(3,5-dibromo-1,6-dihydroxy-4-methoxycyclohexa-2,4-dien-1-yl)acetonitrile

Drug info:

PubChemData

Smile

COC1=C(C(C(C=C1Br)(CC#N)O)O)Br

DOS

IR

Vibrations