2-[4-(2-cyanoethyl)-3-hydroxyphenyl]-2-hydroxyacetic acid

C11H11NO4 — CID 134657237

IUPAC2-[4-(2-cyanoethyl)-3-hydroxyphenyl]-2-hydroxyacetic acid
SMILESN#CCCc1ccc(C(O)C(=O)O)cc1O
InChIInChI=1S/C11H11NO4/c12-5-1-2-7-3-4-8(6-9(7)13)10(14)11(15)16/h3-4,6,10,13-14H,1-2H2,(H,15,16)
InChIKeyVRPFXZKJAFLTHV-UHFFFAOYSA-N
MW221.21 g/mol
LogP0.97
Rot. Bonds4

About 2-[4-(2-cyanoethyl)-3-hydroxyphenyl]-2-hydroxyacetic acid

2-[4-(2-cyanoethyl)-3-hydroxyphenyl]-2-hydroxyacetic acid (PubChem CID 134657237) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is 2-[4-(2-cyanoethyl)-3-hydroxyphenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[4-(2-cyanoethyl)-3-hydroxyphenyl]-2-hydroxyacetic acid
PubChem CID134657237
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name2-[4-(2-cyanoethyl)-3-hydroxyphenyl]-2-hydroxyacetic acid
SMILESN#CCCc1ccc(C(O)C(=O)O)cc1O
InChIInChI=1S/C11H11NO4/c12-5-1-2-7-3-4-8(6-9(7)13)10(14)11(15)16/h3-4,6,10,13-14H,1-2H2,(H,15,16)
InChIKeyVRPFXZKJAFLTHV-UHFFFAOYSA-N
XLogP0.97
TPSA101.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(2-cyanoethyl)-4-ethylphenyl]-2-hydroxyacetic acid
CID 135741022
2-[3-amino-4-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid
CID 134656109
2-[3-(bromomethyl)-4-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid
CID 134656278
2-hydroxy-2-[3-hydroxy-4-(3-oxopropyl)phenyl]acetic acid
CID 134657277
2-[4-(2-cyanoethyl)-3-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 134657969
2-[5-bromo-2-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid
CID 134656194
2-hydroxy-2-[3-hydroxy-4-(methoxymethyl)phenyl]acetic acid
CID 117302661
2-[5-(bromomethyl)-2-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid
CID 135740690
2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid;2-hydroxyacetic acid
CID 160845823
2-[3-(bromomethyl)-5-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid
CID 135740687
(2R)-2-(3,4-diethylphenyl)-2-hydroxyacetic acid
CID 57059044
(2R)-2-hydroxy-2-(3-hydroxy-4-methylphenyl)acetic acid
CID 57154315

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-cyanoethyl)-3-hydroxyphenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[4-(2-cyanoethyl)-3-hydroxyphenyl]-2-hydroxyacetic acid (CID 134657237) is 2-[4-(2-cyanoethyl)-3-hydroxyphenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[4-(2-cyanoethyl)-3-hydroxyphenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[4-(2-cyanoethyl)-3-hydroxyphenyl]-2-hydroxyacetic acid is N#CCCc1ccc(C(O)C(=O)O)cc1O.
What is the InChIKey of 2-[4-(2-cyanoethyl)-3-hydroxyphenyl]-2-hydroxyacetic acid?
The InChIKey is VRPFXZKJAFLTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c12-5-1-2-7-3-4-8(6-9(7)13)10(14)11(15)16/h3-4,6,10,13-14H,1-2H2,(H,15,16).
What are the key properties of 2-[4-(2-cyanoethyl)-3-hydroxyphenyl]-2-hydroxyacetic acid?
2-[4-(2-cyanoethyl)-3-hydroxyphenyl]-2-hydroxyacetic acid has a molecular weight of 221.21 g/mol, XLogP of 0.97, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-cyanoethyl)-3-hydroxyphenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 134657237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).