Geometry & MOs

Info

ID:	161624
PubChem CID:	57392170
Reduced:	BrN2O5C12H17 (1)
Stoich.:	AB2C5D12E17 (1)
Weight, g/mol:	362.149124
ΔH_f, kcal/mol:	-164.65
Dipole, Da:	7.6
IP(EA), eV:	-9.42(-1.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (E)-2-cyano-3-[2,5-dimethyl-1-[3-(2H-tetrazol-5-yl)phenyl]pyrrol-3-yl]prop-2-enoate

Drug info:

PubChemData

Smile

C[NH+]1CCCC2(C1)CC(=NO2)Br.C(=C/C(=O)[O-])\C(=O)O

DOS

IR

Vibrations