Geometry & MOs

Info

ID:	59124
PubChem CID:	24771093
Reduced:	BrON4H11C19 (1)
Stoich.:	ABC4D11E19 (1)
Weight, g/mol:	253.058637
ΔH_f, kcal/mol:	84.79
Dipole, Da:	4.49
IP(EA), eV:	-8.64(-1.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-nitroethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C3=C(N4C=CC=CC4=N3)N(C2=O)C5=CN=C(C=C5)Br

DOS

IR

Vibrations