Geometry & MOs

Info

ID:	124458
PubChem CID:	50884685
Reduced:	ClN2O4H23C26 (1)
Stoich.:	AB2C4D23E26 (1)
Weight, g/mol:	238.074228
ΔH_f, kcal/mol:	-58.08
Dipole, Da:	6.06
IP(EA), eV:	-8.62(-1.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]propanedinitrile

Drug info:

PubChemData

Smile

CC\1=NN(C(=O)/C1=C\C2=CC=C(O2)C3=CC(=C(C=C3)Cl)C(=O)OCC(C)C)C4=CC=CC=C4

DOS

IR

Vibrations