2-[3-(4-chlorophenyl)pyrazin-2-yl]propanoic acid

C13H11ClN2O2 — CID 21413155

IUPAC2-[3-(4-chlorophenyl)pyrazin-2-yl]propanoic acid
SMILESCC(C(=O)O)c1nccnc1-c1ccc(Cl)cc1
InChIInChI=1S/C13H11ClN2O2/c1-8(13(17)18)11-12(16-7-6-15-11)9-2-4-10(14)5-3-9/h2-8H,1H3,(H,17,18)
InChIKeyIJMTXCFHIWLMIY-UHFFFAOYSA-N
MW262.70 g/mol
LogP2.99
Rot. Bonds3

About 2-[3-(4-chlorophenyl)pyrazin-2-yl]propanoic acid

2-[3-(4-chlorophenyl)pyrazin-2-yl]propanoic acid (PubChem CID 21413155) has the molecular formula C13H11ClN2O2 and a molecular weight of 262.70 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)pyrazin-2-yl]propanoic acid.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)pyrazin-2-yl]propanoic acid
PubChem CID21413155
Molecular FormulaC13H11ClN2O2
Molecular Weight262.70 g/mol
Exact Mass262.05
IUPAC Name2-[3-(4-chlorophenyl)pyrazin-2-yl]propanoic acid
SMILESCC(C(=O)O)c1nccnc1-c1ccc(Cl)cc1
InChIInChI=1S/C13H11ClN2O2/c1-8(13(17)18)11-12(16-7-6-15-11)9-2-4-10(14)5-3-9/h2-8H,1H3,(H,17,18)
InChIKeyIJMTXCFHIWLMIY-UHFFFAOYSA-N
XLogP2.99
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.70
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)pyrazin-2-yl]propanoic acid?
The IUPAC name of 2-[3-(4-chlorophenyl)pyrazin-2-yl]propanoic acid (CID 21413155) is 2-[3-(4-chlorophenyl)pyrazin-2-yl]propanoic acid.
What is the SMILES notation for 2-[3-(4-chlorophenyl)pyrazin-2-yl]propanoic acid?
The canonical SMILES for 2-[3-(4-chlorophenyl)pyrazin-2-yl]propanoic acid is CC(C(=O)O)c1nccnc1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[3-(4-chlorophenyl)pyrazin-2-yl]propanoic acid?
The InChIKey is IJMTXCFHIWLMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O2/c1-8(13(17)18)11-12(16-7-6-15-11)9-2-4-10(14)5-3-9/h2-8H,1H3,(H,17,18).
What are the key properties of 2-[3-(4-chlorophenyl)pyrazin-2-yl]propanoic acid?
2-[3-(4-chlorophenyl)pyrazin-2-yl]propanoic acid has a molecular weight of 262.70 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)pyrazin-2-yl]propanoic acid is sourced from PubChem (CID 21413155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).