2-(3-cyano-5-fluoro-4-hydroxyphenyl)-2-hydroxyacetic acid

C9H6FNO4 — CID 117300911

IUPAC2-(3-cyano-5-fluoro-4-hydroxyphenyl)-2-hydroxyacetic acid
SMILESN#Cc1cc(C(O)C(=O)O)cc(F)c1O
InChIInChI=1S/C9H6FNO4/c10-6-2-4(8(13)9(14)15)1-5(3-11)7(6)12/h1-2,8,12-13H,(H,14,15)
InChIKeyWNUXLKIRHZMGHW-UHFFFAOYSA-N
MW211.15 g/mol
LogP0.52
Rot. Bonds2

About 2-(3-cyano-5-fluoro-4-hydroxyphenyl)-2-hydroxyacetic acid

2-(3-cyano-5-fluoro-4-hydroxyphenyl)-2-hydroxyacetic acid (PubChem CID 117300911) has the molecular formula C9H6FNO4 and a molecular weight of 211.15 g/mol. Its IUPAC name is 2-(3-cyano-5-fluoro-4-hydroxyphenyl)-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-(3-cyano-5-fluoro-4-hydroxyphenyl)-2-hydroxyacetic acid
PubChem CID117300911
Molecular FormulaC9H6FNO4
Molecular Weight211.15 g/mol
Exact Mass211.03
IUPAC Name2-(3-cyano-5-fluoro-4-hydroxyphenyl)-2-hydroxyacetic acid
SMILESN#Cc1cc(C(O)C(=O)O)cc(F)c1O
InChIInChI=1S/C9H6FNO4/c10-6-2-4(8(13)9(14)15)1-5(3-11)7(6)12/h1-2,8,12-13H,(H,14,15)
InChIKeyWNUXLKIRHZMGHW-UHFFFAOYSA-N
XLogP0.52
TPSA101.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.15
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-hydroxy-2-(3,4,5-trihydroxyphenyl)acetic acid
CID 45092881
2-(3-cyano-4-methyl-5-nitrophenyl)-2-hydroxyacetic acid
CID 170996061
3-(4-cyano-3-fluorophenyl)-2,3-dihydroxypropanoic acid
CID 170823998
2-(4-cyano-3,5-dimethylphenyl)-2-hydroxyacetic acid
CID 171015674
2-(3-fluoro-4,5-diiodophenyl)-2-hydroxyacetic acid
CID 131214006
2-(6-cyano-2,3-difluorophenyl)-2-hydroxyacetic acid
CID 131601802
(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetic acid;hydrochloride
CID 70033662
2-amino-2-(4-cyano-3-fluorophenyl)acetic acid
CID 55297389
2-(7-fluoro-1,3-benzodioxol-5-yl)-2-hydroxyacetic acid
CID 117304924
2-[3-(difluoromethyl)-4,5-difluorophenyl]-2-hydroxyacetic acid
CID 131574789
2-(3,5-dihydroxyphenyl)-2-hydroxyacetic acid
CID 23345991
ethyl 2-(3-cyano-4-hydroxy-5-methylphenyl)-2-hydroxyacetate
CID 117341793

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-5-fluoro-4-hydroxyphenyl)-2-hydroxyacetic acid?
The IUPAC name of 2-(3-cyano-5-fluoro-4-hydroxyphenyl)-2-hydroxyacetic acid (CID 117300911) is 2-(3-cyano-5-fluoro-4-hydroxyphenyl)-2-hydroxyacetic acid.
What is the SMILES notation for 2-(3-cyano-5-fluoro-4-hydroxyphenyl)-2-hydroxyacetic acid?
The canonical SMILES for 2-(3-cyano-5-fluoro-4-hydroxyphenyl)-2-hydroxyacetic acid is N#Cc1cc(C(O)C(=O)O)cc(F)c1O.
What is the InChIKey of 2-(3-cyano-5-fluoro-4-hydroxyphenyl)-2-hydroxyacetic acid?
The InChIKey is WNUXLKIRHZMGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FNO4/c10-6-2-4(8(13)9(14)15)1-5(3-11)7(6)12/h1-2,8,12-13H,(H,14,15).
What are the key properties of 2-(3-cyano-5-fluoro-4-hydroxyphenyl)-2-hydroxyacetic acid?
2-(3-cyano-5-fluoro-4-hydroxyphenyl)-2-hydroxyacetic acid has a molecular weight of 211.15 g/mol, XLogP of 0.52, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-5-fluoro-4-hydroxyphenyl)-2-hydroxyacetic acid is sourced from PubChem (CID 117300911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).