Geometry & MOs

Info

ID:	48145
PubChem CID:	10537477
Reduced:	N3O3H9C11 (1)
Stoich.:	A3B3C9D11 (1)
Weight, g/mol:	231.068414
ΔH_f, kcal/mol:	-33.18
Dipole, Da:	5.73
IP(EA), eV:	-8.65(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(3-ethynylbenzoyl)benzonitrile

Drug info:

PubChemData

Smile

CN1C2=C(C=C(C=C2)OC)C(=O)C(=C1[O-])[N+]#N

DOS

IR

Vibrations