4-(2-chloro-4-pyridinyl)-3,6-dimethylpyridine-2-carboxylic acid

C13H11ClN2O2 — CID 87726089

IUPAC4-(2-chloro-4-pyridinyl)-3,6-dimethylpyridine-2-carboxylic acid
SMILESCc1cc(-c2ccnc(Cl)c2)c(C)c(C(=O)O)n1
InChIInChI=1S/C13H11ClN2O2/c1-7-5-10(8(2)12(16-7)13(17)18)9-3-4-15-11(14)6-9/h3-6H,1-2H3,(H,17,18)
InChIKeyAHLUWEBJAQQRNI-UHFFFAOYSA-N
MW262.70 g/mol
LogP3.11
Rot. Bonds2

About 4-(2-chloro-4-pyridinyl)-3,6-dimethylpyridine-2-carboxylic acid

4-(2-chloro-4-pyridinyl)-3,6-dimethylpyridine-2-carboxylic acid (PubChem CID 87726089) has the molecular formula C13H11ClN2O2 and a molecular weight of 262.70 g/mol. Its IUPAC name is 4-(2-chloro-4-pyridinyl)-3,6-dimethylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-(2-chloro-4-pyridinyl)-3,6-dimethylpyridine-2-carboxylic acid
PubChem CID87726089
Molecular FormulaC13H11ClN2O2
Molecular Weight262.70 g/mol
Exact Mass262.05
IUPAC Name4-(2-chloro-4-pyridinyl)-3,6-dimethylpyridine-2-carboxylic acid
SMILESCc1cc(-c2ccnc(Cl)c2)c(C)c(C(=O)O)n1
InChIInChI=1S/C13H11ClN2O2/c1-7-5-10(8(2)12(16-7)13(17)18)9-3-4-15-11(14)6-9/h3-6H,1-2H3,(H,17,18)
InChIKeyAHLUWEBJAQQRNI-UHFFFAOYSA-N
XLogP3.11
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.70
LogP ≤ 53.11
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 4-(2-chloro-4-pyridinyl)-3,6-dimethylpyridine-2-carboxylic acid?
The IUPAC name of 4-(2-chloro-4-pyridinyl)-3,6-dimethylpyridine-2-carboxylic acid (CID 87726089) is 4-(2-chloro-4-pyridinyl)-3,6-dimethylpyridine-2-carboxylic acid.
What is the SMILES notation for 4-(2-chloro-4-pyridinyl)-3,6-dimethylpyridine-2-carboxylic acid?
The canonical SMILES for 4-(2-chloro-4-pyridinyl)-3,6-dimethylpyridine-2-carboxylic acid is Cc1cc(-c2ccnc(Cl)c2)c(C)c(C(=O)O)n1.
What is the InChIKey of 4-(2-chloro-4-pyridinyl)-3,6-dimethylpyridine-2-carboxylic acid?
The InChIKey is AHLUWEBJAQQRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O2/c1-7-5-10(8(2)12(16-7)13(17)18)9-3-4-15-11(14)6-9/h3-6H,1-2H3,(H,17,18).
What are the key properties of 4-(2-chloro-4-pyridinyl)-3,6-dimethylpyridine-2-carboxylic acid?
4-(2-chloro-4-pyridinyl)-3,6-dimethylpyridine-2-carboxylic acid has a molecular weight of 262.70 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-pyridinyl)-3,6-dimethylpyridine-2-carboxylic acid is sourced from PubChem (CID 87726089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).