Geometry & MOs

Info

ID:	14004
PubChem CID:	401452
Reduced:	ClN3O3H14C21 (1)
Stoich.:	AB3C3D14E21 (1)
Weight, g/mol:	391.072369
ΔH_f, kcal/mol:	33.35
Dipole, Da:	9.12
IP(EA), eV:	-9.61(-1.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-(4-chlorophenyl)-14-nitro-4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5,12,14-pentaene-5-carbonitrile

Drug info:

PubChemData

Smile

C1CC2=C(C=C(C=C2)[N+](=O)[O-])C3=C(C1)C(=C(C(=O)N3)C#N)C4=CC=C(C=C4)Cl

DOS

IR

Vibrations