Geometry & MOs

Info

ID:	374307
PubChem CID:	131326461
Reduced:	BrNO2C11H14 (1)
Stoich.:	ABC2D11E14 (1)
Weight, g/mol:	221.94288
ΔH_f, kcal/mol:	-70.38
Dipole, Da:	1.47
IP(EA), eV:	-8.69(-0.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-bromo-1,2-benzoxazole-6-carbonitrile

Drug info:

PubChemData

Smile

COC1=C2C[C@@H](CCC2=CC(=C1O)Br)N

DOS

IR

Vibrations