Geometry & MOs

Info

ID:	375037
PubChem CID:	131465284
Reduced:	BClN3O4C19H31 (1)
Stoich.:	ABC3D4E19F31 (1)
Weight, g/mol:	284.9556
ΔH_f, kcal/mol:	-277.0
Dipole, Da:	4.77
IP(EA), eV:	-8.32(-0.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(bromomethyl)-4-(3-chloro-2-oxopropyl)benzonitrile

Drug info:

PubChemData

Smile

B1(OC(C(O1)(C)C)(C)C)C2=CC(=CN=C2NCCCNC(=O)OC(C)(C)C)Cl

DOS

IR

Vibrations