Geometry & MOs

Info

ID:	216107
PubChem CID:	85085743
Reduced:	BrOC10H13 (1)
Stoich.:	ABC10D13 (1)
Weight, g/mol:	229.095023
ΔH_f, kcal/mol:	-25.66
Dipole, Da:	4.34
IP(EA), eV:	-9.99(-0.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(2-hydroxy-3-methyl-4-nitrobut-3-en-2-yl)oxan-2-one

Drug info:

PubChemData

Smile

C1C=CC2C1C(=O)C2CCCBr

DOS

IR

Vibrations