Geometry & MOs

Info

ID:	146717
PubChem CID:	53734088
Reduced:	N2H36C39 (1)
Stoich.:	A2B36C39 (1)
Weight, g/mol:	254.141913
ΔH_f, kcal/mol:	147.63
Dipole, Da:	1.71
IP(EA), eV:	-8.45(-0.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-2-isocyano-3-(4-pentoxyphenyl)but-2-enenitrile

Drug info:

PubChemData

Smile

CC(C=CCN(CC1=CC=CC=C1)C2=CC=CC3=CC=CC=C32)N(CC4=CC=CC=C4)C5=CC=CC6=CC=CC=C65

DOS

IR

Vibrations