Geometry & MOs

Info

ID:	374274
PubChem CID:	131326073
Reduced:	BrFO2N3H5C9 (1)
Stoich.:	ABC2D3E5F9 (1)
Weight, g/mol:	224.079707
ΔH_f, kcal/mol:	14.58
Dipole, Da:	6.75
IP(EA), eV:	-9.89(-1.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-amino-2-hydroxy-5-nitro-6-propan-2-ylcyclohepta-2,4,6-trien-1-one

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1[N+](=O)[O-])F)C2=NNC(=C2)Br

DOS

IR

Vibrations