Geometry & MOs

Info

ID:	322261
PubChem CID:	126669557
Reduced:	NF3O7H14C15 (1)
Stoich.:	AB3C7D14E15 (1)
Weight, g/mol:	288.075764
ΔH_f, kcal/mol:	-276.9
Dipole, Da:	4.36
IP(EA), eV:	-9.56(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

dimethyl 2-[1-(4-fluoro-3H-pyrrol-3-yl)-2-nitroethyl]propanedioate

Drug info:

PubChemData

Smile

COC(=O)C(C(C[N+](=O)[O-])C1C#CC=C(C=C1F)OC(F)F)C(=O)OC

DOS

IR

Vibrations