Geometry & MOs

Info

ID:	201403
PubChem CID:	79535041
Reduced:	BrN3O3C12H14 (1)
Stoich.:	AB3C3D12E14 (1)
Weight, g/mol:	333.96229
ΔH_f, kcal/mol:	-21.33
Dipole, Da:	5.7
IP(EA), eV:	-9.48(-1.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-(3-bromo-5-nitropyridin-2-yl)sulfanyl-2-methylpropanoate

Drug info:

PubChemData

Smile

CC(=O)C1CCCCN1C2=C(C=C(C=N2)[N+](=O)[O-])Br

DOS

IR

Vibrations