Geometry & MOs

Info

ID:	373258
PubChem CID:	131312304
Reduced:	ClN4H9C10 (1)
Stoich.:	AB4C9D10 (1)
Weight, g/mol:	225.147727
ΔH_f, kcal/mol:	73.21
Dipole, Da:	6.45
IP(EA), eV:	-9.23(-1.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 5-cyano-1,4-diazepane-1-carboxylate

Drug info:

PubChemData

Smile

CC(C1=NC(=C2N1C=CC(=C2)Cl)C#N)N

DOS

IR

Vibrations