2-chloro-5-(2-methyl-4-pyridinyl)pyridine-3-carboxylic acid

C12H9ClN2O2 — CID 57291297

IUPAC2-chloro-5-(2-methyl-4-pyridinyl)pyridine-3-carboxylic acid
SMILESCc1cc(-c2cnc(Cl)c(C(=O)O)c2)ccn1
InChIInChI=1S/C12H9ClN2O2/c1-7-4-8(2-3-14-7)9-5-10(12(16)17)11(13)15-6-9/h2-6H,1H3,(H,16,17)
InChIKeyPJKPEBSFWOQIBU-UHFFFAOYSA-N
MW248.67 g/mol
LogP2.80
Rot. Bonds2

About 2-chloro-5-(2-methyl-4-pyridinyl)pyridine-3-carboxylic acid

2-chloro-5-(2-methyl-4-pyridinyl)pyridine-3-carboxylic acid (PubChem CID 57291297) has the molecular formula C12H9ClN2O2 and a molecular weight of 248.67 g/mol. Its IUPAC name is 2-chloro-5-(2-methyl-4-pyridinyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-chloro-5-(2-methyl-4-pyridinyl)pyridine-3-carboxylic acid
PubChem CID57291297
Molecular FormulaC12H9ClN2O2
Molecular Weight248.67 g/mol
Exact Mass248.04
IUPAC Name2-chloro-5-(2-methyl-4-pyridinyl)pyridine-3-carboxylic acid
SMILESCc1cc(-c2cnc(Cl)c(C(=O)O)c2)ccn1
InChIInChI=1S/C12H9ClN2O2/c1-7-4-8(2-3-14-7)9-5-10(12(16)17)11(13)15-6-9/h2-6H,1H3,(H,16,17)
InChIKeyPJKPEBSFWOQIBU-UHFFFAOYSA-N
XLogP2.80
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.67
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2-methyl-4-pyridinyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-chloro-5-(2-methyl-4-pyridinyl)pyridine-3-carboxylic acid (CID 57291297) is 2-chloro-5-(2-methyl-4-pyridinyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-chloro-5-(2-methyl-4-pyridinyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-chloro-5-(2-methyl-4-pyridinyl)pyridine-3-carboxylic acid is Cc1cc(-c2cnc(Cl)c(C(=O)O)c2)ccn1.
What is the InChIKey of 2-chloro-5-(2-methyl-4-pyridinyl)pyridine-3-carboxylic acid?
The InChIKey is PJKPEBSFWOQIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O2/c1-7-4-8(2-3-14-7)9-5-10(12(16)17)11(13)15-6-9/h2-6H,1H3,(H,16,17).
What are the key properties of 2-chloro-5-(2-methyl-4-pyridinyl)pyridine-3-carboxylic acid?
2-chloro-5-(2-methyl-4-pyridinyl)pyridine-3-carboxylic acid has a molecular weight of 248.67 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(2-methyl-4-pyridinyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 57291297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).