Geometry & MOs

Info

ID:	216798
PubChem CID:	85086788
Reduced:	ClN2O3C12H12 (1)
Stoich.:	AB2C3D12E12 (1)
Weight, g/mol:	303.095417
ΔH_f, kcal/mol:	-65.6
Dipole, Da:	5.88
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.177551
Charge, e:	0

Chem-info

IUPAC name:

dimethyl 2-[(1,4-dimethoxy-1,4-dioxobut-2-en-2-yl)amino]butanedioate

Drug info:

PubChemData

Smile

CCOC(=O)C[N+]1=CC(=O)C2=CC(C=CC2=N1)Cl

DOS

IR

Vibrations