2-(3-cyano-4-hydroxyphenyl)butanoic acid

C11H11NO3 — CID 84778234

IUPAC2-(3-cyano-4-hydroxyphenyl)butanoic acid
SMILESCCC(C(=O)O)c1ccc(O)c(C#N)c1
InChIInChI=1S/C11H11NO3/c1-2-9(11(14)15)7-3-4-10(13)8(5-7)6-12/h3-5,9,13H,2H2,1H3,(H,14,15)
InChIKeyYFBQGVQWJVIFLD-UHFFFAOYSA-N
MW205.21 g/mol
LogP1.84
Rot. Bonds3

About 2-(3-cyano-4-hydroxyphenyl)butanoic acid

2-(3-cyano-4-hydroxyphenyl)butanoic acid (PubChem CID 84778234) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is 2-(3-cyano-4-hydroxyphenyl)butanoic acid.

Molecular Properties

Compound Name2-(3-cyano-4-hydroxyphenyl)butanoic acid
PubChem CID84778234
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name2-(3-cyano-4-hydroxyphenyl)butanoic acid
SMILESCCC(C(=O)O)c1ccc(O)c(C#N)c1
InChIInChI=1S/C11H11NO3/c1-2-9(11(14)15)7-3-4-10(13)8(5-7)6-12/h3-5,9,13H,2H2,1H3,(H,14,15)
InChIKeyYFBQGVQWJVIFLD-UHFFFAOYSA-N
XLogP1.84
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-(3-cyano-4-hydroxyphenyl)-3,4-dihydroxybutanoate
CID 171897492
2-nitro-5-(2-oxopentan-3-yl)benzonitrile
CID 115500711
N-[3-(3-cyano-4-hydroxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170830168
2-[4-(1-fluoroethyl)phenyl]butanoic acid
CID 175420495
2-naphthalen-2-ylbutanoic acid
CID 27266
5-[(1R)-1-amino-2-hydroxyethyl]-2-hydroxybenzonitrile
CID 66513587
2-(4-amino-3-methylsulfanylphenyl)butanoic acid
CID 116998585
5-(4-aminobutan-2-yl)-2-hydroxybenzonitrile
CID 84771517
2-(4-benzoylphenyl)butanoic acid
CID 22621594
2-(3-amino-4-methylphenyl)butanoic acid
CID 130134794
2-acetyl-5-butan-2-yl-3-hydroxybenzonitrile
CID 71024193
(2R)-2-(4-bromophenyl)butanoic acid
CID 38988623

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-4-hydroxyphenyl)butanoic acid?
The IUPAC name of 2-(3-cyano-4-hydroxyphenyl)butanoic acid (CID 84778234) is 2-(3-cyano-4-hydroxyphenyl)butanoic acid.
What is the SMILES notation for 2-(3-cyano-4-hydroxyphenyl)butanoic acid?
The canonical SMILES for 2-(3-cyano-4-hydroxyphenyl)butanoic acid is CCC(C(=O)O)c1ccc(O)c(C#N)c1.
What is the InChIKey of 2-(3-cyano-4-hydroxyphenyl)butanoic acid?
The InChIKey is YFBQGVQWJVIFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-2-9(11(14)15)7-3-4-10(13)8(5-7)6-12/h3-5,9,13H,2H2,1H3,(H,14,15).
What are the key properties of 2-(3-cyano-4-hydroxyphenyl)butanoic acid?
2-(3-cyano-4-hydroxyphenyl)butanoic acid has a molecular weight of 205.21 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-4-hydroxyphenyl)butanoic acid is sourced from PubChem (CID 84778234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).