Geometry & MOs

Info

ID:	399518
PubChem CID:	135040682
Reduced:	ClN3C13H14 (1)
Stoich.:	AB3C13D14 (1)
Weight, g/mol:	272.037085
ΔH_f, kcal/mol:	48.09
Dipole, Da:	8.16
IP(EA), eV:	-9.13(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[(Z)-2,5-dichloropent-1-enyl]benzoate

Drug info:

PubChemData

Smile

CNCCCC1=C(C2=C(N1)C=CC(=C2)Cl)C#N

DOS

IR

Vibrations