Geometry & MOs

Info

ID:	320782
PubChem CID:	126663337
Reduced:	BrIO2N4C18H24 (1)
Stoich.:	ABC2D4E18F24 (1)
Weight, g/mol:	132.068748
ΔH_f, kcal/mol:	-53.41
Dipole, Da:	5.27
IP(EA), eV:	-8.53(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-methyl-4H-azepine-2-carbonitrile

Drug info:

PubChemData

Smile

CC1=C2CCCN3C2=C(C(=C1Br)I)N=C3NCCNC(=O)OC(C)(C)C

DOS

IR

Vibrations