Geometry & MOs

Info

ID:	435887
PubChem CID:	135192682
Reduced:	NH41C56 (1)
Stoich.:	AB41C56 (1)
Weight, g/mol:	259.157229
ΔH_f, kcal/mol:	222.0
Dipole, Da:	0.35
IP(EA), eV:	-7.9(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-[(E)-hex-1-enyl]-2,4-dimethyl-1,4-benzoxazin-3-one

Drug info:

PubChemData

Smile

C1=CC=C2C=C(C=CC2=C1)CC(C3=CC=C(C=C3)/C=C/C4=CC=C(C=C4)N(C5=CC6=CC=CC=C6C=C5)C7=CC8=CC=CC=C8C=C7)C9=CC1=CC=CC=C1C=C9

DOS

IR

Vibrations