Geometry & MOs

Info

ID:	408293
PubChem CID:	135081057
Reduced:	BrO2N3H8C12 (1)
Stoich.:	AB2C3D8E12 (1)
Weight, g/mol:	188.120115
ΔH_f, kcal/mol:	-13.13
Dipole, Da:	7.11
IP(EA), eV:	-9.6(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2,3-dimethyl-1-(4-methylphenyl)but-3-en-1-one

Drug info:

PubChemData

Smile

C1[C@]2([C@@H](C(=O)N1)C#N)C3=C(C=CC(=C3)Br)NC2=O

DOS

IR

Vibrations