Geometry & MOs

Info

ID:	147244
PubChem CID:	53786898
Reduced:	ClNO2C15H17 (2)
Stoich.:	ABC2D15E17 (2)
Weight, g/mol:	195.125929
ΔH_f, kcal/mol:	-114.38
Dipole, Da:	6.93
IP(EA), eV:	-8.8(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

butyl 2-cyanohex-2-enoate

Drug info:

PubChemData

Smile

CN(COC1=C2C3=C(C[C@@H]4[C@H]5[C@]3(CCN4CC6CC6O)[C@@H](O2)CCC5)C=C1)C(=O)CC7=CC(=C(C=C7)Cl)Cl

DOS

IR

Vibrations