2-(2-fluoro-3,4-dihydroxy-5-methylphenyl)-2-oxoacetic acid

C9H7FO5 — CID 117304895

IUPAC2-(2-fluoro-3,4-dihydroxy-5-methylphenyl)-2-oxoacetic acid
SMILESCc1cc(C(=O)C(=O)O)c(F)c(O)c1O
InChIInChI=1S/C9H7FO5/c1-3-2-4(7(12)9(14)15)5(10)8(13)6(3)11/h2,11,13H,1H3,(H,14,15)
InChIKeyJRLQOMNFDLPGMY-UHFFFAOYSA-N
MW214.15 g/mol
LogP0.81
Rot. Bonds2

About 2-(2-fluoro-3,4-dihydroxy-5-methylphenyl)-2-oxoacetic acid

2-(2-fluoro-3,4-dihydroxy-5-methylphenyl)-2-oxoacetic acid (PubChem CID 117304895) has the molecular formula C9H7FO5 and a molecular weight of 214.15 g/mol. Its IUPAC name is 2-(2-fluoro-3,4-dihydroxy-5-methylphenyl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(2-fluoro-3,4-dihydroxy-5-methylphenyl)-2-oxoacetic acid
PubChem CID117304895
Molecular FormulaC9H7FO5
Molecular Weight214.15 g/mol
Exact Mass214.03
IUPAC Name2-(2-fluoro-3,4-dihydroxy-5-methylphenyl)-2-oxoacetic acid
SMILESCc1cc(C(=O)C(=O)O)c(F)c(O)c1O
InChIInChI=1S/C9H7FO5/c1-3-2-4(7(12)9(14)15)5(10)8(13)6(3)11/h2,11,13H,1H3,(H,14,15)
InChIKeyJRLQOMNFDLPGMY-UHFFFAOYSA-N
XLogP0.81
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.15
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2,3-difluoro-4-hydroxy-5-methylbenzoic acid
CID 141463270
2-(3-ethyl-2,4-dihydroxy-5-methylphenyl)-2-oxoacetic acid
CID 24973282
2-(5-chloro-2,3-difluoro-4-hydroxyphenyl)-2-oxoacetic acid
CID 117345699
2-amino-3-fluoro-4-hydroxy-5-methylbenzoic acid
CID 151763144
3,4-dihydroxy-2,5-dimethylbenzoic acid
CID 18992107
2-(4-fluoro-2-methoxy-5-methylphenyl)-2-oxoacetic acid
CID 117302524
2-(2-fluoro-5-hydroxy-3-methoxyphenyl)-2-oxoacetic acid
CID 18444784
1-(2,3,4-trihydroxy-5-methylphenyl)ethanone
CID 56838439
2-oxo-2-(2,3,5-trifluoro-4-methylsulfonylphenyl)acetic acid
CID 117453269
2-[2,3-difluoro-5-(2-fluoropropan-2-yl)phenyl]-2-oxoacetic acid
CID 117367150
3-fluoro-2-hydroxy-4-methoxy-5-methylbenzoic acid
CID 84775698
2-(3-chloro-2-hydroxy-4-methylphenyl)-2-oxoacetic acid
CID 117305820

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-3,4-dihydroxy-5-methylphenyl)-2-oxoacetic acid?
The IUPAC name of 2-(2-fluoro-3,4-dihydroxy-5-methylphenyl)-2-oxoacetic acid (CID 117304895) is 2-(2-fluoro-3,4-dihydroxy-5-methylphenyl)-2-oxoacetic acid.
What is the SMILES notation for 2-(2-fluoro-3,4-dihydroxy-5-methylphenyl)-2-oxoacetic acid?
The canonical SMILES for 2-(2-fluoro-3,4-dihydroxy-5-methylphenyl)-2-oxoacetic acid is Cc1cc(C(=O)C(=O)O)c(F)c(O)c1O.
What is the InChIKey of 2-(2-fluoro-3,4-dihydroxy-5-methylphenyl)-2-oxoacetic acid?
The InChIKey is JRLQOMNFDLPGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FO5/c1-3-2-4(7(12)9(14)15)5(10)8(13)6(3)11/h2,11,13H,1H3,(H,14,15).
What are the key properties of 2-(2-fluoro-3,4-dihydroxy-5-methylphenyl)-2-oxoacetic acid?
2-(2-fluoro-3,4-dihydroxy-5-methylphenyl)-2-oxoacetic acid has a molecular weight of 214.15 g/mol, XLogP of 0.81, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-3,4-dihydroxy-5-methylphenyl)-2-oxoacetic acid is sourced from PubChem (CID 117304895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).