Geometry & MOs

Info

ID:	286170
PubChem CID:	104158162
Reduced:	F2O2N3H11C12 (1)
Stoich.:	A2B2C3D11E12 (1)
Weight, g/mol:	322.03169
ΔH_f, kcal/mol:	-74.32
Dipole, Da:	5.93
IP(EA), eV:	-9.43(-1.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 1-(4-bromo-2-cyanophenyl)-4-methylpyrrolidine-3-carboxylate

Drug info:

PubChemData

Smile

CC1=CC(=C2C=C(C=CC2=N1)[N+](=O)[O-])NCC(F)F

DOS

IR

Vibrations