Geometry & MOs

Info

ID:	13054
PubChem CID:	220391
Reduced:	N3O6H19C20 (1)
Stoich.:	A3B6C19D20 (1)
Weight, g/mol:	397.127385
ΔH_f, kcal/mol:	-35.77
Dipole, Da:	5.01
IP(EA), eV:	-10.66(-1.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-cyano-4-(4-nitrophenyl)-2-[2-(4-nitrophenyl)ethyl]butanoate

Drug info:

PubChemData

Smile

COC(=O)C(CCC1=CC=C(C=C1)[N+](=O)[O-])(CCC2=CC=C(C=C2)[N+](=O)[O-])C#N

DOS

IR

Vibrations