Geometry & MOs

Info

ID:	66147
PubChem CID:	46499978
Reduced:	NSO3H13C17 (1)
Stoich.:	ABC3D13E17 (1)
Weight, g/mol:	307.120843
ΔH_f, kcal/mol:	-29.78
Dipole, Da:	3.85
IP(EA), eV:	-8.64(-1.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3E)-6-methyl-3-(2-oxo-4-phenylbutylidene)-4H-1,4-benzoxazin-2-one

Drug info:

PubChemData

Smile

CC1CC2=C(O1)C=CC(=C2)/C=C\3/C(=O)OC(=N3)C4=CC=CS4

DOS

IR

Vibrations