Geometry & MOs

Info

ID:

159486

PubChem CID:

57288167

Reduced:

N2O2C9H9 (1)

Stoich.:

A2B2C9D9 (1)

Weight, g/mol:

220.084792

ΔHf, kcal/mol:

12.35

Dipole, Da:

3.72

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.856318

Charge, e:

 0

Chem-info

IUPAC name:

1-(3-amino-5-nitro-2,3-dihydro-1H-inden-1-yl)ethanone

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)OCC(=C[N+]#N)O

DOS

IR

Vibrations