Geometry & MOs

Info

ID:	374343
PubChem CID:	131327103
Reduced:	BrO2N3C9H12 (1)
Stoich.:	AB2C3D9E12 (1)
Weight, g/mol:	187.099714
ΔH_f, kcal/mol:	-62.91
Dipole, Da:	5.63
IP(EA), eV:	-8.52(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-acetyl-5-ethyl-4-methylbenzonitrile

Drug info:

PubChemData

Smile

C1CN(CC1N)C2=C(NC(=C2)C(=O)O)Br

DOS

IR

Vibrations