Geometry & MOs

Info

ID:	371864
PubChem CID:	131276092
Reduced:	BrIO2H6C8 (1)
Stoich.:	ABC2D6E8 (1)
Weight, g/mol:	206.105528
ΔH_f, kcal/mol:	-20.74
Dipole, Da:	5.17
IP(EA), eV:	-9.28(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(4-hydroxy-6,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-3-yl)acetonitrile

Drug info:

PubChemData

Smile

COC1=C(C(=C(C=C1)Br)C=O)I

DOS

IR

Vibrations