Geometry & MOs

Info

ID:	181422
PubChem CID:	76745740
Reduced:	ON2C11H11 (2)
Stoich.:	AB2C11D11 (2)
Weight, g/mol:	280.132411
ΔH_f, kcal/mol:	88.4
Dipole, Da:	2.06
IP(EA), eV:	-8.12(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-isocyano-3-[4-[1-(nitrosomethyl)piperidin-4-yl]phenyl]prop-2-enenitrile

Drug info:

PubChemData

Smile

CC(=CC1=CC(=CC=C1)C(=O)N2CCN(CC2)C3=CC=C(C=C3)CN=O)[N+]#[C-]

DOS

IR

Vibrations