3-[3-[carboxy(hydroxy)methyl]-2-cyanophenyl]propanoic acid

C12H11NO5 — CID 135740726

IUPAC3-[3-[carboxy(hydroxy)methyl]-2-cyanophenyl]propanoic acid
SMILESN#Cc1c(CCC(=O)O)cccc1C(O)C(=O)O
InChIInChI=1S/C12H11NO5/c13-6-9-7(4-5-10(14)15)2-1-3-8(9)11(16)12(17)18/h1-3,11,16H,4-5H2,(H,14,15)(H,17,18)
InChIKeyFODOOJRATLYHNG-UHFFFAOYSA-N
MW249.22 g/mol
LogP0.69
Rot. Bonds5

About 3-[3-[carboxy(hydroxy)methyl]-2-cyanophenyl]propanoic acid

3-[3-[carboxy(hydroxy)methyl]-2-cyanophenyl]propanoic acid (PubChem CID 135740726) has the molecular formula C12H11NO5 and a molecular weight of 249.22 g/mol. Its IUPAC name is 3-[3-[carboxy(hydroxy)methyl]-2-cyanophenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[carboxy(hydroxy)methyl]-2-cyanophenyl]propanoic acid
PubChem CID135740726
Molecular FormulaC12H11NO5
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Name3-[3-[carboxy(hydroxy)methyl]-2-cyanophenyl]propanoic acid
SMILESN#Cc1c(CCC(=O)O)cccc1C(O)C(=O)O
InChIInChI=1S/C12H11NO5/c13-6-9-7(4-5-10(14)15)2-1-3-8(9)11(16)12(17)18/h1-3,11,16H,4-5H2,(H,14,15)(H,17,18)
InChIKeyFODOOJRATLYHNG-UHFFFAOYSA-N
XLogP0.69
TPSA118.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(bromomethyl)-3-[carboxy(hydroxy)methyl]phenyl]propanoic acid
CID 134656190
3-[2-[carboxy(hydroxy)methyl]-3-methylphenyl]propanoic acid
CID 118836363
3-[2-amino-6-[carboxy(hydroxy)methyl]phenyl]propanoic acid
CID 134658028
3-[2-[carboxy(hydroxy)methyl]-4-hydroxyphenyl]propanoic acid
CID 118813803
2-[2-(2-carboxyethyl)phenyl]propanoic acid
CID 18790695
3-[2-[carboxy(hydroxy)methyl]-4-fluorophenyl]propanoic acid
CID 118841930
2-[2-amino-3-(3-ethoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 118825025
3-[2-[carboxy(hydroxy)methyl]-5-methoxyphenyl]propanoic acid
CID 118813661
2-hydroxy-2-[2-(3-oxopropyl)phenyl]acetic acid
CID 118852502
2-[2-chloro-3-(3-ethoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 119021094
2-[2-chloro-3-(3-chloropropyl)phenyl]-2-hydroxyacetic acid
CID 119007903
2-[3-(3-bromopropyl)-2-hydroxyphenyl]-2-hydroxyacetic acid
CID 134657241

Frequently Asked Questions

What is the IUPAC name of 3-[3-[carboxy(hydroxy)methyl]-2-cyanophenyl]propanoic acid?
The IUPAC name of 3-[3-[carboxy(hydroxy)methyl]-2-cyanophenyl]propanoic acid (CID 135740726) is 3-[3-[carboxy(hydroxy)methyl]-2-cyanophenyl]propanoic acid.
What is the SMILES notation for 3-[3-[carboxy(hydroxy)methyl]-2-cyanophenyl]propanoic acid?
The canonical SMILES for 3-[3-[carboxy(hydroxy)methyl]-2-cyanophenyl]propanoic acid is N#Cc1c(CCC(=O)O)cccc1C(O)C(=O)O.
What is the InChIKey of 3-[3-[carboxy(hydroxy)methyl]-2-cyanophenyl]propanoic acid?
The InChIKey is FODOOJRATLYHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO5/c13-6-9-7(4-5-10(14)15)2-1-3-8(9)11(16)12(17)18/h1-3,11,16H,4-5H2,(H,14,15)(H,17,18).
What are the key properties of 3-[3-[carboxy(hydroxy)methyl]-2-cyanophenyl]propanoic acid?
3-[3-[carboxy(hydroxy)methyl]-2-cyanophenyl]propanoic acid has a molecular weight of 249.22 g/mol, XLogP of 0.69, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[carboxy(hydroxy)methyl]-2-cyanophenyl]propanoic acid is sourced from PubChem (CID 135740726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).