Geometry & MOs

Info

ID:	320272
PubChem CID:	126659120
Reduced:	BrN2H25C42 (1)
Stoich.:	AB2C25D42 (1)
Weight, g/mol:	161.120449
ΔH_f, kcal/mol:	228.51
Dipole, Da:	1.53
IP(EA), eV:	-8.44(-1.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S)-1-methyl-4-propan-2-ylcyclohexa-2,4-diene-1-carbonitrile

Drug info:

PubChemData

Smile

CC1=C2/C(=C(\C)/Br)/C=CC=C2C3=CC4=C(C=C5C6=CC=CC=C6C(=CC5=C4C=C13)C7=CC=C(C=C7)C#N)C8=CC=C(C=C8)C#N

DOS

IR

Vibrations