2-chloro-5-(4-methylphenyl)pyridine-4-carboxylic acid

C13H10ClNO2 — CID 53222532

IUPAC2-chloro-5-(4-methylphenyl)pyridine-4-carboxylic acid
SMILESCc1ccc(-c2cnc(Cl)cc2C(=O)O)cc1
InChIInChI=1S/C13H10ClNO2/c1-8-2-4-9(5-3-8)11-7-15-12(14)6-10(11)13(16)17/h2-7H,1H3,(H,16,17)
InChIKeyIEDJJCPKKMVOCO-UHFFFAOYSA-N
MW247.68 g/mol
LogP3.41
Rot. Bonds2

About 2-chloro-5-(4-methylphenyl)pyridine-4-carboxylic acid

2-chloro-5-(4-methylphenyl)pyridine-4-carboxylic acid (PubChem CID 53222532) has the molecular formula C13H10ClNO2 and a molecular weight of 247.68 g/mol. Its IUPAC name is 2-chloro-5-(4-methylphenyl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-chloro-5-(4-methylphenyl)pyridine-4-carboxylic acid
PubChem CID53222532
Molecular FormulaC13H10ClNO2
Molecular Weight247.68 g/mol
Exact Mass247.04
IUPAC Name2-chloro-5-(4-methylphenyl)pyridine-4-carboxylic acid
SMILESCc1ccc(-c2cnc(Cl)cc2C(=O)O)cc1
InChIInChI=1S/C13H10ClNO2/c1-8-2-4-9(5-3-8)11-7-15-12(14)6-10(11)13(16)17/h2-7H,1H3,(H,16,17)
InChIKeyIEDJJCPKKMVOCO-UHFFFAOYSA-N
XLogP3.41
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.68
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-chloro-5-(4-methylphenyl)pyridine-4-carboxylic acid?
The IUPAC name of 2-chloro-5-(4-methylphenyl)pyridine-4-carboxylic acid (CID 53222532) is 2-chloro-5-(4-methylphenyl)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-chloro-5-(4-methylphenyl)pyridine-4-carboxylic acid?
The canonical SMILES for 2-chloro-5-(4-methylphenyl)pyridine-4-carboxylic acid is Cc1ccc(-c2cnc(Cl)cc2C(=O)O)cc1.
What is the InChIKey of 2-chloro-5-(4-methylphenyl)pyridine-4-carboxylic acid?
The InChIKey is IEDJJCPKKMVOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO2/c1-8-2-4-9(5-3-8)11-7-15-12(14)6-10(11)13(16)17/h2-7H,1H3,(H,16,17).
What are the key properties of 2-chloro-5-(4-methylphenyl)pyridine-4-carboxylic acid?
2-chloro-5-(4-methylphenyl)pyridine-4-carboxylic acid has a molecular weight of 247.68 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(4-methylphenyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 53222532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).