Geometry & MOs

Info

ID:	85483
PubChem CID:	49875736
Reduced:	BrN3O5H12C16 (1)
Stoich.:	AB3C5D12E16 (1)
Weight, g/mol:	405.101082
ΔH_f, kcal/mol:	-25.09
Dipole, Da:	13.43
IP(EA), eV:	-9.08(-1.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(6Z)-2,4-dichloro-6-[[4-(4-propanoylpiperazin-1-yl)anilino]methylidene]cyclohexa-2,4-dien-1-one

Drug info:

PubChemData

Smile

C1C2C=CC1C3C2C(=O)N(C3=O)N/C=C\4/C=C(C=C(C4=O)[N+](=O)[O-])Br

DOS

IR

Vibrations