Geometry & MOs

Info

ID:	158954
PubChem CID:	57244291
Reduced:	N3O3C23H31 (1)
Stoich.:	A3B3C23D31 (1)
Weight, g/mol:	199.074562
ΔH_f, kcal/mol:	-101.71
Dipole, Da:	2.71
IP(EA), eV:	-8.1(0.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(4-oxo-1H-cinnolin-3-yl)propanenitrile

Drug info:

PubChemData

Smile

CCN1C[C@H](CC2[C@H]1CC3=C(NC4=CC=CC2=C34)CN5CCOCC5)C(=O)OC

DOS

IR

Vibrations