Geometry & MOs

Info

ID:	294322
PubChem CID:	117453021
Reduced:	BrNO2C12H12 (1)
Stoich.:	ABC2D12E12 (1)
Weight, g/mol:	281.00514
ΔH_f, kcal/mol:	-45.87
Dipole, Da:	3.15
IP(EA), eV:	-9.27(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-bromo-5-(1-isocyanatocyclobutyl)-2-methylphenol

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1O)Br)C2(CCC2)N=C=O

DOS

IR

Vibrations