Geometry & MOs

Info

ID:	413600
PubChem CID:	135086549
Reduced:	BrO2N3C12H12 (1)
Stoich.:	AB2C3D12E12 (1)
Weight, g/mol:	248.104859
ΔH_f, kcal/mol:	24.61
Dipole, Da:	3.66
IP(EA), eV:	-9.92(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (E)-2-methoxy-5-(4-methylphenyl)-3-oxopent-4-enoate

Drug info:

PubChemData

Smile

CCOC(=O)C1CC1(C2=CC=C(C=C2)Br)N=[N+]=[N-]

DOS

IR

Vibrations