4-(6-chloro-3-pyridinyl)-6-methylpyridine-2-carboxylic acid

C12H9ClN2O2 — CID 87293363

IUPAC4-(6-chloro-3-pyridinyl)-6-methylpyridine-2-carboxylic acid
SMILESCc1cc(-c2ccc(Cl)nc2)cc(C(=O)O)n1
InChIInChI=1S/C12H9ClN2O2/c1-7-4-9(5-10(15-7)12(16)17)8-2-3-11(13)14-6-8/h2-6H,1H3,(H,16,17)
InChIKeyIPPADGKCOCXFPO-UHFFFAOYSA-N
MW248.67 g/mol
LogP2.80
Rot. Bonds2

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

4-(6-chloro-3-pyridinyl)-6-methylpyridine-2-carboxylic acid (PubChem CID 87293363) has the molecular formula C12H9ClN2O2 and a molecular weight of 248.67 g/mol. Its IUPAC name is 4-(6-chloro-3-pyridinyl)-6-methylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-(6-chloro-3-pyridinyl)-6-methylpyridine-2-carboxylic acid
PubChem CID87293363
Molecular FormulaC12H9ClN2O2
Molecular Weight248.67 g/mol
Exact Mass248.04
IUPAC Name4-(6-chloro-3-pyridinyl)-6-methylpyridine-2-carboxylic acid
SMILESCc1cc(-c2ccc(Cl)nc2)cc(C(=O)O)n1
InChIInChI=1S/C12H9ClN2O2/c1-7-4-9(5-10(15-7)12(16)17)8-2-3-11(13)14-6-8/h2-6H,1H3,(H,16,17)
InChIKeyIPPADGKCOCXFPO-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 4-(6-chloro-3-pyridinyl)-6-methylpyridine-2-carboxylic acid?
The IUPAC name of 4-(6-chloro-3-pyridinyl)-6-methylpyridine-2-carboxylic acid (CID 87293363) is 4-(6-chloro-3-pyridinyl)-6-methylpyridine-2-carboxylic acid.
What is the SMILES notation for 4-(6-chloro-3-pyridinyl)-6-methylpyridine-2-carboxylic acid?
The canonical SMILES for 4-(6-chloro-3-pyridinyl)-6-methylpyridine-2-carboxylic acid is Cc1cc(-c2ccc(Cl)nc2)cc(C(=O)O)n1.
What is the InChIKey of 4-(6-chloro-3-pyridinyl)-6-methylpyridine-2-carboxylic acid?
The InChIKey is IPPADGKCOCXFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O2/c1-7-4-9(5-10(15-7)12(16)17)8-2-3-11(13)14-6-8/h2-6H,1H3,(H,16,17).
What are the key properties of 4-(6-chloro-3-pyridinyl)-6-methylpyridine-2-carboxylic acid?
4-(6-chloro-3-pyridinyl)-6-methylpyridine-2-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 4-(6-chloro-3-pyridinyl)-6-methylpyridine-2-carboxylic acid is sourced from PubChem (CID 87293363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).