Geometry & MOs

Info

ID:	314093
PubChem CID:	126620384
Reduced:	ClN2O5H17C18 (1)
Stoich.:	AB2C5D17E18 (1)
Weight, g/mol:	380.137222
ΔH_f, kcal/mol:	-89.74
Dipole, Da:	4.11
IP(EA), eV:	-10.15(-1.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 3-(4-cyanophenyl)-5-(4-methylphenyl)-2-nitro-5-oxopentanoate

Drug info:

PubChemData

Smile

CCOC(=O)C(C(CC(=O)C1=CC=C(C=C1)Cl)C2=CN=CC=C2)[N+](=O)[O-]

DOS

IR

Vibrations