Geometry & MOs

Info

ID:	230414
PubChem CID:	87570836
Reduced:	NPO3C18H28 (1)
Stoich.:	ABC3D18E28 (1)
Weight, g/mol:	252.089878
ΔH_f, kcal/mol:	-177.34
Dipole, Da:	1.56
IP(EA), eV:	-8.8(0.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-benzyl-6,6-diisocyanatocyclohexa-1,3-diene

Drug info:

PubChemData

Smile

CCOP(=O)(C/C=C/C1=CC=CC(=C1)CN2CCCC2)OCC

DOS

IR

Vibrations