Geometry & MOs

Info

ID:	405273
PubChem CID:	135073323
Reduced:	SN2O5H14C16 (1)
Stoich.:	AB2C5D14E16 (1)
Weight, g/mol:	263.094629
ΔH_f, kcal/mol:	-9.86
Dipole, Da:	3.65
IP(EA), eV:	-8.78(-1.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-(3-methylphenyl)ethynyl]-2-[(E)-2-nitroethenyl]benzene

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)N(CC#C)S(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-]

DOS

IR

Vibrations