Geometry & MOs

Info

ID:	37203
PubChem CID:	8018231
Reduced:	BrN2O5H9C15 (1)
Stoich.:	AB2C5D9E15 (1)
Weight, g/mol:	281.105193
ΔH_f, kcal/mol:	-17.7
Dipole, Da:	5.99
IP(EA), eV:	-9.75(-2.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(2-methylphenoxy)ethyl 4-cyanobenzoate

Drug info:

PubChemData

Smile

COC(=O)/C(=C/C1=CC=C(O1)C2=C(C=C(C=C2)[N+](=O)[O-])Br)/C#N

DOS

IR

Vibrations