5-(4-carboxy-6-chloro-3-pyridinyl)benzene-1,3-dicarboxylic acid

C14H8ClNO6 — CID 53224362

IUPAC5-(4-carboxy-6-chloro-3-pyridinyl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(-c2cnc(Cl)cc2C(=O)O)c1
InChIInChI=1S/C14H8ClNO6/c15-11-4-9(14(21)22)10(5-16-11)6-1-7(12(17)18)3-8(2-6)13(19)20/h1-5H,(H,17,18)(H,19,20)(H,21,22)
InChIKeyCEZYEFNJWFETGG-UHFFFAOYSA-N
MW321.67 g/mol
LogP2.50
Rot. Bonds4

About 5-(4-carboxy-6-chloro-3-pyridinyl)benzene-1,3-dicarboxylic acid

5-(4-carboxy-6-chloro-3-pyridinyl)benzene-1,3-dicarboxylic acid (PubChem CID 53224362) has the molecular formula C14H8ClNO6 and a molecular weight of 321.67 g/mol. Its IUPAC name is 5-(4-carboxy-6-chloro-3-pyridinyl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(4-carboxy-6-chloro-3-pyridinyl)benzene-1,3-dicarboxylic acid
PubChem CID53224362
Molecular FormulaC14H8ClNO6
Molecular Weight321.67 g/mol
Exact Mass321.00
IUPAC Name5-(4-carboxy-6-chloro-3-pyridinyl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(-c2cnc(Cl)cc2C(=O)O)c1
InChIInChI=1S/C14H8ClNO6/c15-11-4-9(14(21)22)10(5-16-11)6-1-7(12(17)18)3-8(2-6)13(19)20/h1-5H,(H,17,18)(H,19,20)(H,21,22)
InChIKeyCEZYEFNJWFETGG-UHFFFAOYSA-N
XLogP2.50
TPSA124.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.67
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-carboxy-6-chloro-3-pyridinyl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-(4-carboxy-6-chloro-3-pyridinyl)benzene-1,3-dicarboxylic acid (CID 53224362) is 5-(4-carboxy-6-chloro-3-pyridinyl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(4-carboxy-6-chloro-3-pyridinyl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-(4-carboxy-6-chloro-3-pyridinyl)benzene-1,3-dicarboxylic acid is O=C(O)c1cc(C(=O)O)cc(-c2cnc(Cl)cc2C(=O)O)c1.
What is the InChIKey of 5-(4-carboxy-6-chloro-3-pyridinyl)benzene-1,3-dicarboxylic acid?
The InChIKey is CEZYEFNJWFETGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClNO6/c15-11-4-9(14(21)22)10(5-16-11)6-1-7(12(17)18)3-8(2-6)13(19)20/h1-5H,(H,17,18)(H,19,20)(H,21,22).
What are the key properties of 5-(4-carboxy-6-chloro-3-pyridinyl)benzene-1,3-dicarboxylic acid?
5-(4-carboxy-6-chloro-3-pyridinyl)benzene-1,3-dicarboxylic acid has a molecular weight of 321.67 g/mol, XLogP of 2.50, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-carboxy-6-chloro-3-pyridinyl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 53224362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).