Geometry & MOs

Info

ID:	59787
PubChem CID:	24897149
Reduced:	N2O3C19H20 (1)
Stoich.:	A2B3C19D20 (1)
Weight, g/mol:	271.040006
ΔH_f, kcal/mol:	-18.44
Dipole, Da:	4.35
IP(EA), eV:	-8.5(-0.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-chloro-2-[2-(3-methylphenyl)ethynyl]-1-nitrobenzene

Drug info:

PubChemData

Smile

COC(=O)[C@H]1[C@H]2CCN3CC[C@@H]([C@@H]3C4=C1NC5=CC=CC=C54)C2=O

DOS

IR

Vibrations