Geometry & MOs

Info

ID:	249617
PubChem CID:	103090872
Reduced:	BrOSC9H9 (1)
Stoich.:	ABCD9E9 (1)
Weight, g/mol:	215.094629
ΔH_f, kcal/mol:	-0.21
Dipole, Da:	1.72
IP(EA), eV:	-9.47(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-[(E)-2-methyl-3-oxobut-1-enyl]phenoxy]acetonitrile

Drug info:

PubChemData

Smile

C/C(=C\C1=CC=C(S1)Br)/C(=O)C

DOS

IR

Vibrations