2-(5-cyano-2,4-difluorophenyl)-2-oxoacetic acid

C9H3F2NO3 — CID 117300905

IUPAC2-(5-cyano-2,4-difluorophenyl)-2-oxoacetic acid
SMILESN#Cc1cc(C(=O)C(=O)O)c(F)cc1F
InChIInChI=1S/C9H3F2NO3/c10-6-2-7(11)5(1-4(6)3-12)8(13)9(14)15/h1-2H,(H,14,15)
InChIKeyLLGXIJBQQDTEGD-UHFFFAOYSA-N
MW211.12 g/mol
LogP1.10
Rot. Bonds2

About 2-(5-cyano-2,4-difluorophenyl)-2-oxoacetic acid

2-(5-cyano-2,4-difluorophenyl)-2-oxoacetic acid (PubChem CID 117300905) has the molecular formula C9H3F2NO3 and a molecular weight of 211.12 g/mol. Its IUPAC name is 2-(5-cyano-2,4-difluorophenyl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(5-cyano-2,4-difluorophenyl)-2-oxoacetic acid
PubChem CID117300905
Molecular FormulaC9H3F2NO3
Molecular Weight211.12 g/mol
Exact Mass211.01
IUPAC Name2-(5-cyano-2,4-difluorophenyl)-2-oxoacetic acid
SMILESN#Cc1cc(C(=O)C(=O)O)c(F)cc1F
InChIInChI=1S/C9H3F2NO3/c10-6-2-7(11)5(1-4(6)3-12)8(13)9(14)15/h1-2H,(H,14,15)
InChIKeyLLGXIJBQQDTEGD-UHFFFAOYSA-N
XLogP1.10
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.12
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-cyano-5-fluoro-2-nitrobenzoic acid
CID 118460991
methyl 4-cyano-2,5-difluorobenzoate;methyl 2,4,5-trifluorobenzoate
CID 66717867
4-cyano-5-fluoro-2-methylbenzoic acid
CID 130980145
2-(4-chloro-2,5-difluorophenyl)-2-oxoacetic acid
CID 117314948
4-cyano-5-fluoro-2-methoxybenzoic acid
CID 131092344
5-cyano-4-fluoro-2-methoxybenzoyl chloride
CID 171021975
2-(2-chloro-5-cyano-4-fluorophenyl)acetic acid
CID 119022246
5-acetyl-2-chloro-4-fluorobenzonitrile
CID 171005519
3-(5-cyano-2,4-difluorophenyl)-3-methylbutanoic acid
CID 117350066
bis(chromium(3+));bis(3-cyano-4-fluorobenzoic acid);tris(oxygen(2-))
CID 173117282
2-(2-fluoro-4-hydroxyphenyl)-2-oxoacetic acid
CID 83391232
2-(4-chloro-2-fluorophenyl)-2-oxoacetic acid
CID 70204169

Frequently Asked Questions

What is the IUPAC name of 2-(5-cyano-2,4-difluorophenyl)-2-oxoacetic acid?
The IUPAC name of 2-(5-cyano-2,4-difluorophenyl)-2-oxoacetic acid (CID 117300905) is 2-(5-cyano-2,4-difluorophenyl)-2-oxoacetic acid.
What is the SMILES notation for 2-(5-cyano-2,4-difluorophenyl)-2-oxoacetic acid?
The canonical SMILES for 2-(5-cyano-2,4-difluorophenyl)-2-oxoacetic acid is N#Cc1cc(C(=O)C(=O)O)c(F)cc1F.
What is the InChIKey of 2-(5-cyano-2,4-difluorophenyl)-2-oxoacetic acid?
The InChIKey is LLGXIJBQQDTEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3F2NO3/c10-6-2-7(11)5(1-4(6)3-12)8(13)9(14)15/h1-2H,(H,14,15).
What are the key properties of 2-(5-cyano-2,4-difluorophenyl)-2-oxoacetic acid?
2-(5-cyano-2,4-difluorophenyl)-2-oxoacetic acid has a molecular weight of 211.12 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyano-2,4-difluorophenyl)-2-oxoacetic acid is sourced from PubChem (CID 117300905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).