Geometry & MOs

Info

ID:	279579
PubChem CID:	103844386
Reduced:	BrN3O3C12H18 (1)
Stoich.:	AB3C3D12E18 (1)
Weight, g/mol:	283.168462
ΔH_f, kcal/mol:	-46.18
Dipole, Da:	3.94
IP(EA), eV:	-9.4(-1.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]quinoline-4-carbonitrile

Drug info:

PubChemData

Smile

CCC(CC)(CNC1=C(C=C(C=N1)Br)[N+](=O)[O-])CO

DOS

IR

Vibrations