4-[[(2,4-difluorophenyl)diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one

C15H12F2N2O — CID 20734277

IUPAC4-[[(2,4-difluorophenyl)diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one
SMILESCC1=CC(=C/N=N/c2ccc(F)cc2F)C=C(C)C1=O
InChIInChI=1S/C15H12F2N2O/c1-9-5-11(6-10(2)15(9)20)8-18-19-14-4-3-12(16)7-13(14)17/h3-8H,1-2H3/b19-18+
InChIKeyGKWINMMMATVSSD-VHEBQXMUSA-N
MW274.27 g/mol
LogP4.41
Rot. Bonds2

About 4-[[(2,4-difluorophenyl)diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one

4-[[(2,4-difluorophenyl)diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one (PubChem CID 20734277) has the molecular formula C15H12F2N2O and a molecular weight of 274.27 g/mol. Its IUPAC name is 4-[[(2,4-difluorophenyl)diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-[[(2,4-difluorophenyl)diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one
PubChem CID20734277
Molecular FormulaC15H12F2N2O
Molecular Weight274.27 g/mol
Exact Mass274.09
IUPAC Name4-[[(2,4-difluorophenyl)diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one
SMILESCC1=CC(=C/N=N/c2ccc(F)cc2F)C=C(C)C1=O
InChIInChI=1S/C15H12F2N2O/c1-9-5-11(6-10(2)15(9)20)8-18-19-14-4-3-12(16)7-13(14)17/h3-8H,1-2H3/b19-18+
InChIKeyGKWINMMMATVSSD-VHEBQXMUSA-N
XLogP4.41
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2,4-difluorophenyl)diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-[[(2,4-difluorophenyl)diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one (CID 20734277) is 4-[[(2,4-difluorophenyl)diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-[[(2,4-difluorophenyl)diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-[[(2,4-difluorophenyl)diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one is CC1=CC(=C/N=N/c2ccc(F)cc2F)C=C(C)C1=O.
What is the InChIKey of 4-[[(2,4-difluorophenyl)diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one?
The InChIKey is GKWINMMMATVSSD-VHEBQXMUSA-N. The full InChI is InChI=1S/C15H12F2N2O/c1-9-5-11(6-10(2)15(9)20)8-18-19-14-4-3-12(16)7-13(14)17/h3-8H,1-2H3/b19-18+.
What are the key properties of 4-[[(2,4-difluorophenyl)diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one?
4-[[(2,4-difluorophenyl)diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one has a molecular weight of 274.27 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2,4-difluorophenyl)diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 20734277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).