3-[4-(2-cyanoacetyl)phenyl]-2,3-dihydroxypropanoic acid

C12H11NO5 — CID 170824657

IUPAC3-[4-(2-cyanoacetyl)phenyl]-2,3-dihydroxypropanoic acid
SMILESN#CCC(=O)c1ccc(C(O)C(O)C(=O)O)cc1
InChIInChI=1S/C12H11NO5/c13-6-5-9(14)7-1-3-8(4-2-7)10(15)11(16)12(17)18/h1-4,10-11,15-16H,5H2,(H,17,18)
InChIKeyIMJKJLVMCYZGEY-UHFFFAOYSA-N
MW249.22 g/mol
LogP0.26
Rot. Bonds5

About 3-[4-(2-cyanoacetyl)phenyl]-2,3-dihydroxypropanoic acid

3-[4-(2-cyanoacetyl)phenyl]-2,3-dihydroxypropanoic acid (PubChem CID 170824657) has the molecular formula C12H11NO5 and a molecular weight of 249.22 g/mol. Its IUPAC name is 3-[4-(2-cyanoacetyl)phenyl]-2,3-dihydroxypropanoic acid.

Molecular Properties

Compound Name3-[4-(2-cyanoacetyl)phenyl]-2,3-dihydroxypropanoic acid
PubChem CID170824657
Molecular FormulaC12H11NO5
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Name3-[4-(2-cyanoacetyl)phenyl]-2,3-dihydroxypropanoic acid
SMILESN#CCC(=O)c1ccc(C(O)C(O)C(=O)O)cc1
InChIInChI=1S/C12H11NO5/c13-6-5-9(14)7-1-3-8(4-2-7)10(15)11(16)12(17)18/h1-4,10-11,15-16H,5H2,(H,17,18)
InChIKeyIMJKJLVMCYZGEY-UHFFFAOYSA-N
XLogP0.26
TPSA118.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

CID 88763605
CID 88763605
S-[4-[4-(2-cyanoacetyl)phenyl]-3,4-dihydroxybutyl] ethanethioate
CID 171876584
3-(4-ethynylphenyl)-2,3-dihydroxypropanoic acid
CID 170823533
3-[4-(cyanomethyl)-3-fluorophenyl]-2,3-dihydroxypropanoic acid
CID 170824371
3-(3-chloro-4-cyanophenyl)-2,3-dihydroxypropanoic acid
CID 170823995
3-(4-cyano-3-fluorophenyl)-2,3-dihydroxypropanoic acid
CID 170823998
4-[4-(2-aminoacetyl)phenyl]-3,4-dihydroxybutanenitrile
CID 171901455
2,3-dihydroxy-3-[4-(2-hydroxyethyl)phenyl]propanoic acid
CID 170823909
3-[4-(2-aminoacetyl)phenyl]-2,3-dihydroxypropanenitrile
CID 171870719
4-[4-(3-amino-1,2-dihydroxy-3-oxopropyl)phenyl]-4-oxobutanoic acid
CID 171869115
3-(4-methylsulfanylphenyl)-3-oxopropanenitrile
CID 79214701
3-[4-(methylamino)phenyl]-3-oxopropanenitrile
CID 156767557

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-cyanoacetyl)phenyl]-2,3-dihydroxypropanoic acid?
The IUPAC name of 3-[4-(2-cyanoacetyl)phenyl]-2,3-dihydroxypropanoic acid (CID 170824657) is 3-[4-(2-cyanoacetyl)phenyl]-2,3-dihydroxypropanoic acid.
What is the SMILES notation for 3-[4-(2-cyanoacetyl)phenyl]-2,3-dihydroxypropanoic acid?
The canonical SMILES for 3-[4-(2-cyanoacetyl)phenyl]-2,3-dihydroxypropanoic acid is N#CCC(=O)c1ccc(C(O)C(O)C(=O)O)cc1.
What is the InChIKey of 3-[4-(2-cyanoacetyl)phenyl]-2,3-dihydroxypropanoic acid?
The InChIKey is IMJKJLVMCYZGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO5/c13-6-5-9(14)7-1-3-8(4-2-7)10(15)11(16)12(17)18/h1-4,10-11,15-16H,5H2,(H,17,18).
What are the key properties of 3-[4-(2-cyanoacetyl)phenyl]-2,3-dihydroxypropanoic acid?
3-[4-(2-cyanoacetyl)phenyl]-2,3-dihydroxypropanoic acid has a molecular weight of 249.22 g/mol, XLogP of 0.26, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-cyanoacetyl)phenyl]-2,3-dihydroxypropanoic acid is sourced from PubChem (CID 170824657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).