Geometry & MOs

Info

ID:	13102
PubChem CID:	221319
Reduced:	BrNO5H16C18 (1)
Stoich.:	ABC5D16E18 (1)
Weight, g/mol:	405.02119
ΔH_f, kcal/mol:	-66.84
Dipole, Da:	4.64
IP(EA), eV:	-9.96(-1.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-bromo-2-[nitro(phenyl)methyl]-4-oxo-4-phenylbutanoate

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations