Geometry & MOs

Info

ID:

413947

PubChem CID:

135086898

Reduced:

BrN2O2H10C11 (1)

Stoich.:

AB2C2D10E11 (1)

Weight, g/mol:

202.135765

ΔHf, kcal/mol:

20.8

Dipole, Da:

6.06

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.779380

Charge, e:

 0

Chem-info

IUPAC name:

1-(cyclohepten-1-yl)hept-6-en-1-yn-3-one

Drug info:

PubChemData

Smile

CO/C(=C(/C=C/C1=CC=C(C=C1)Br)\[N+]#N)/O

DOS

IR

Vibrations