4-pyridin-3-ylbenzene-1,3-dicarboxylic acid

C13H9NO4 — CID 122366830

IUPAC4-pyridin-3-ylbenzene-1,3-dicarboxylic acid
SMILESO=C(O)c1ccc(-c2cccnc2)c(C(=O)O)c1
InChIInChI=1S/C13H9NO4/c15-12(16)8-3-4-10(11(6-8)13(17)18)9-2-1-5-14-7-9/h1-7H,(H,15,16)(H,17,18)
InChIKeyPWSWSPPIQYSVAK-UHFFFAOYSA-N
MW243.22 g/mol
LogP2.14
Rot. Bonds3

About 4-pyridin-3-ylbenzene-1,3-dicarboxylic acid

4-pyridin-3-ylbenzene-1,3-dicarboxylic acid (PubChem CID 122366830) has the molecular formula C13H9NO4 and a molecular weight of 243.22 g/mol. Its IUPAC name is 4-pyridin-3-ylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-pyridin-3-ylbenzene-1,3-dicarboxylic acid
PubChem CID122366830
Molecular FormulaC13H9NO4
Molecular Weight243.22 g/mol
Exact Mass243.05
IUPAC Name4-pyridin-3-ylbenzene-1,3-dicarboxylic acid
SMILESO=C(O)c1ccc(-c2cccnc2)c(C(=O)O)c1
InChIInChI=1S/C13H9NO4/c15-12(16)8-3-4-10(11(6-8)13(17)18)9-2-1-5-14-7-9/h1-7H,(H,15,16)(H,17,18)
InChIKeyPWSWSPPIQYSVAK-UHFFFAOYSA-N
XLogP2.14
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-pyridin-3-ylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 4-pyridin-3-ylbenzene-1,3-dicarboxylic acid (CID 122366830) is 4-pyridin-3-ylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-pyridin-3-ylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-pyridin-3-ylbenzene-1,3-dicarboxylic acid is O=C(O)c1ccc(-c2cccnc2)c(C(=O)O)c1.
What is the InChIKey of 4-pyridin-3-ylbenzene-1,3-dicarboxylic acid?
The InChIKey is PWSWSPPIQYSVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO4/c15-12(16)8-3-4-10(11(6-8)13(17)18)9-2-1-5-14-7-9/h1-7H,(H,15,16)(H,17,18).
What are the key properties of 4-pyridin-3-ylbenzene-1,3-dicarboxylic acid?
4-pyridin-3-ylbenzene-1,3-dicarboxylic acid has a molecular weight of 243.22 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-3-ylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 122366830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).