Geometry & MOs

Info

ID:	12042
PubChem CID:	127471
Reduced:	BrN2O6C11H11 (1)
Stoich.:	AB2C6D11E11 (1)
Weight, g/mol:	345.98005
ΔH_f, kcal/mol:	-119.09
Dipole, Da:	4.59
IP(EA), eV:	-10.28(-2.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-[3-(4-bromo-5-nitrofuran-2-yl)prop-2-enoylamino]acetate

Drug info:

PubChemData

Smile

CCOC(=O)CNC(=O)C=CC1=CC(=C(O1)[N+](=O)[O-])Br

DOS

IR

Vibrations