Geometry & MOs

Info

ID:	48665
PubChem CID:	11110337
Reduced:	ClN2O5C14H19 (1)
Stoich.:	AB2C5D14E19 (1)
Weight, g/mol:	330.07712
ΔH_f, kcal/mol:	-224.91
Dipole, Da:	0.88
IP(EA), eV:	-9.45(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-chloro-2-(1,3-dihydroperimidin-2-ylidene)-3-oxobutanoate

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N[C@H](CC(=O)OC)C1=NC(=C(C=C1)O)Cl

DOS

IR

Vibrations