5-[6-(3-carboxy-5-formylphenyl)-2-pyridinyl]benzene-1,3-dicarboxylic acid

C21H13NO7 — CID 130282829

IUPAC5-[6-(3-carboxy-5-formylphenyl)-2-pyridinyl]benzene-1,3-dicarboxylic acid
SMILESO=Cc1cc(C(=O)O)cc(-c2cccc(-c3cc(C(=O)O)cc(C(=O)O)c3)n2)c1
InChIInChI=1S/C21H13NO7/c23-10-11-4-12(6-14(5-11)19(24)25)17-2-1-3-18(22-17)13-7-15(20(26)27)9-16(8-13)21(28)29/h1-10H,(H,24,25)(H,26,27)(H,28,29)
InChIKeyCEDRBUVGBAWVRN-UHFFFAOYSA-N
MW391.34 g/mol
LogP3.32
Rot. Bonds6

About 5-[6-(3-carboxy-5-formylphenyl)-2-pyridinyl]benzene-1,3-dicarboxylic acid

5-[6-(3-carboxy-5-formylphenyl)-2-pyridinyl]benzene-1,3-dicarboxylic acid (PubChem CID 130282829) has the molecular formula C21H13NO7 and a molecular weight of 391.34 g/mol. Its IUPAC name is 5-[6-(3-carboxy-5-formylphenyl)-2-pyridinyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[6-(3-carboxy-5-formylphenyl)-2-pyridinyl]benzene-1,3-dicarboxylic acid
PubChem CID130282829
Molecular FormulaC21H13NO7
Molecular Weight391.34 g/mol
Exact Mass391.07
IUPAC Name5-[6-(3-carboxy-5-formylphenyl)-2-pyridinyl]benzene-1,3-dicarboxylic acid
SMILESO=Cc1cc(C(=O)O)cc(-c2cccc(-c3cc(C(=O)O)cc(C(=O)O)c3)n2)c1
InChIInChI=1S/C21H13NO7/c23-10-11-4-12(6-14(5-11)19(24)25)17-2-1-3-18(22-17)13-7-15(20(26)27)9-16(8-13)21(28)29/h1-10H,(H,24,25)(H,26,27)(H,28,29)
InChIKeyCEDRBUVGBAWVRN-UHFFFAOYSA-N
XLogP3.32
TPSA141.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.34
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(3-carboxy-5-formylphenyl)-2-pyridinyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[6-(3-carboxy-5-formylphenyl)-2-pyridinyl]benzene-1,3-dicarboxylic acid (CID 130282829) is 5-[6-(3-carboxy-5-formylphenyl)-2-pyridinyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[6-(3-carboxy-5-formylphenyl)-2-pyridinyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[6-(3-carboxy-5-formylphenyl)-2-pyridinyl]benzene-1,3-dicarboxylic acid is O=Cc1cc(C(=O)O)cc(-c2cccc(-c3cc(C(=O)O)cc(C(=O)O)c3)n2)c1.
What is the InChIKey of 5-[6-(3-carboxy-5-formylphenyl)-2-pyridinyl]benzene-1,3-dicarboxylic acid?
The InChIKey is CEDRBUVGBAWVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13NO7/c23-10-11-4-12(6-14(5-11)19(24)25)17-2-1-3-18(22-17)13-7-15(20(26)27)9-16(8-13)21(28)29/h1-10H,(H,24,25)(H,26,27)(H,28,29).
What are the key properties of 5-[6-(3-carboxy-5-formylphenyl)-2-pyridinyl]benzene-1,3-dicarboxylic acid?
5-[6-(3-carboxy-5-formylphenyl)-2-pyridinyl]benzene-1,3-dicarboxylic acid has a molecular weight of 391.34 g/mol, XLogP of 3.32, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(3-carboxy-5-formylphenyl)-2-pyridinyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 130282829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).