Geometry & MOs

Info

ID:	166953
PubChem CID:	74758101
Reduced:	ClN2O5C15H15 (1)
Stoich.:	AB2C5D15E15 (1)
Weight, g/mol:	331.061136
ΔH_f, kcal/mol:	-99.74
Dipole, Da:	7.75
IP(EA), eV:	-9.58(-1.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3-methylphenyl)methyl 3-(4-chloro-3-nitrophenyl)prop-2-enoate

Drug info:

PubChemData

Smile

C1CCN(C1)C(=O)COC(=O)C=CC2=CC(=C(C=C2)Cl)[N+](=O)[O-]

DOS

IR

Vibrations