Geometry & MOs

Info

ID:	411083
PubChem CID:	135083893
Reduced:	NOSC9H17 (1)
Stoich.:	ABCD9E17 (1)
Weight, g/mol:	247.084458
ΔH_f, kcal/mol:	-20.5
Dipole, Da:	2.82
IP(EA), eV:	-8.27(0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-7-(4-nitrophenyl)-7-oxohept-5-enal

Drug info:

PubChemData

Smile

CC(C)(C)[S@](=O)/N=C/CC1CC1

DOS

IR

Vibrations