Geometry & MOs

Info

ID:

404772

PubChem CID:

135070665

Reduced:

O2N3C6H6 (1)

Stoich.:

A2B3C6D6 (1)

Weight, g/mol:

298.02046

ΔHf, kcal/mol:

29.07

Dipole, Da:

18.56

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.863967

Charge, e:

 0

Chem-info

IUPAC name:

ethyl 4-(2-bromophenyl)-2-oxopentanoate

Drug info:

PubChemData

Smile

C1=C(NC(=N1)N)/C=C/C(=O)[O-]

DOS

IR

Vibrations