3-[(2,4-difluorophenyl)diazenyl]-4-hydroxy-6-methylpyran-2-one

C12H8F2N2O3 — CID 135461174

IUPAC3-[(2,4-difluorophenyl)diazenyl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(/N=N/c2ccc(F)cc2F)c(=O)o1
InChIInChI=1S/C12H8F2N2O3/c1-6-4-10(17)11(12(18)19-6)16-15-9-3-2-7(13)5-8(9)14/h2-5,17H,1H3/b16-15+
InChIKeyPVXJBTCFZQJRSL-FOCLMDBBSA-N
MW266.20 g/mol
LogP3.35
Rot. Bonds2

About 3-[(2,4-difluorophenyl)diazenyl]-4-hydroxy-6-methylpyran-2-one

3-[(2,4-difluorophenyl)diazenyl]-4-hydroxy-6-methylpyran-2-one (PubChem CID 135461174) has the molecular formula C12H8F2N2O3 and a molecular weight of 266.20 g/mol. Its IUPAC name is 3-[(2,4-difluorophenyl)diazenyl]-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-[(2,4-difluorophenyl)diazenyl]-4-hydroxy-6-methylpyran-2-one
PubChem CID135461174
Molecular FormulaC12H8F2N2O3
Molecular Weight266.20 g/mol
Exact Mass266.05
IUPAC Name3-[(2,4-difluorophenyl)diazenyl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(/N=N/c2ccc(F)cc2F)c(=O)o1
InChIInChI=1S/C12H8F2N2O3/c1-6-4-10(17)11(12(18)19-6)16-15-9-3-2-7(13)5-8(9)14/h2-5,17H,1H3/b16-15+
InChIKeyPVXJBTCFZQJRSL-FOCLMDBBSA-N
XLogP3.35
TPSA75.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.20
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2E)-3-oxo-2-(2-phenylhydrazinylidene)butanoate
CID 135454189
Ethyl 4,4,4-trifluoro-3-oxo-2-(2-phenylhydrazono)butanoate
CID 135431286
ethyl (Z)-4,4,4-trifluoro-2-[(4-fluorophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135475549
Ethyl 4,4,4-trifluoro-2-[(3-methylphenyl)hydrazono]-3-oxobutanoate
CID 135475578
methyl 3-oxo-2-{(Z)-2-[3-(trifluoromethyl)phenyl]hydrazono}butanoate
CID 135510963
Ethyl 2-[(4-methylphenyl)hydrazono]-3-oxo-4,4,4-trifluorobutanoate
CID 137225885
methyl (Z)-4,4,4-trifluoro-3-hydroxy-2-phenyldiazenylbut-2-enoate
CID 164611089
methyl (Z)-4,4,4-trifluoro-3-hydroxy-2-[(4-methylphenyl)diazenyl]but-2-enoate
CID 164625142
Ethyl 2-[(4-methylphenyl)hydrazono]-3-oxo-4,4-difluorobutanoate
CID 137225878
methyl (Z)-4,4-difluoro-3-hydroxy-2-[(4-methylphenyl)diazenyl]but-2-enoate
CID 142766657
ethyl (E)-3-oxo-2-(2-phenylhydrazono)butanoate
CID 135471500
3-Oxo-2-((3-trifluoromethyl-phenyl)-hydrazono)-butyric acid ethyl ester
CID 135796360

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-difluorophenyl)diazenyl]-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3-[(2,4-difluorophenyl)diazenyl]-4-hydroxy-6-methylpyran-2-one (CID 135461174) is 3-[(2,4-difluorophenyl)diazenyl]-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 3-[(2,4-difluorophenyl)diazenyl]-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3-[(2,4-difluorophenyl)diazenyl]-4-hydroxy-6-methylpyran-2-one is Cc1cc(O)c(/N=N/c2ccc(F)cc2F)c(=O)o1.
What is the InChIKey of 3-[(2,4-difluorophenyl)diazenyl]-4-hydroxy-6-methylpyran-2-one?
The InChIKey is PVXJBTCFZQJRSL-FOCLMDBBSA-N. The full InChI is InChI=1S/C12H8F2N2O3/c1-6-4-10(17)11(12(18)19-6)16-15-9-3-2-7(13)5-8(9)14/h2-5,17H,1H3/b16-15+.
What are the key properties of 3-[(2,4-difluorophenyl)diazenyl]-4-hydroxy-6-methylpyran-2-one?
3-[(2,4-difluorophenyl)diazenyl]-4-hydroxy-6-methylpyran-2-one has a molecular weight of 266.20 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-difluorophenyl)diazenyl]-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 135461174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).