Geometry & MOs

Info

ID:	36376
PubChem CID:	8004491
Reduced:	ClN3O3C16H20 (1)
Stoich.:	AB3C3D16E20 (1)
Weight, g/mol:	346.06808
ΔH_f, kcal/mol:	-129.07
Dipole, Da:	3.15
IP(EA), eV:	-9.69(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-(3-bromophenyl)-2-cyano-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide

Drug info:

PubChemData

Smile

C1CCN(C1)C(=O)[C@@H](CCC(=O)N)NC(=O)C2=CC=C(C=C2)Cl

DOS

IR

Vibrations