Geometry & MOs

Info

ID:	448225
PubChem CID:	135289436
Reduced:	FSO3N9H24C28 (1)
Stoich.:	ABC3D9E24F28 (1)
Weight, g/mol:	115.026943
ΔH_f, kcal/mol:	44.05
Dipole, Da:	7.85
IP(EA), eV:	-8.76(-2.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-1-nitrobut-2-en-1-one

Drug info:

PubChemData

Smile

CCC(=O)NC1=CN=CC(=C1)C2=NC\3=C(C=C2)NN/C3=C\4/N=C5C(=CC=NC5=N4)C6=CC(=CC(=C6)CNS(=O)(=O)C)F

DOS

IR

Vibrations