6-chloro-2-(4,4-dimethylpiperidin-1-yl)pyridine-3-carboxylic acid

C13H17ClN2O2 — CID 63380421

IUPAC6-chloro-2-(4,4-dimethylpiperidin-1-yl)pyridine-3-carboxylic acid
SMILESCC1(C)CCN(c2nc(Cl)ccc2C(=O)O)CC1
InChIInChI=1S/C13H17ClN2O2/c1-13(2)5-7-16(8-6-13)11-9(12(17)18)3-4-10(14)15-11/h3-4H,5-8H2,1-2H3,(H,17,18)
InChIKeyJFRPDQXIDBMYIS-UHFFFAOYSA-N
MW268.74 g/mol
LogP3.06
Rot. Bonds2

About 6-chloro-2-(4,4-dimethylpiperidin-1-yl)pyridine-3-carboxylic acid

6-chloro-2-(4,4-dimethylpiperidin-1-yl)pyridine-3-carboxylic acid (PubChem CID 63380421) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is 6-chloro-2-(4,4-dimethylpiperidin-1-yl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2-(4,4-dimethylpiperidin-1-yl)pyridine-3-carboxylic acid
PubChem CID63380421
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Name6-chloro-2-(4,4-dimethylpiperidin-1-yl)pyridine-3-carboxylic acid
SMILESCC1(C)CCN(c2nc(Cl)ccc2C(=O)O)CC1
InChIInChI=1S/C13H17ClN2O2/c1-13(2)5-7-16(8-6-13)11-9(12(17)18)3-4-10(14)15-11/h3-4H,5-8H2,1-2H3,(H,17,18)
InChIKeyJFRPDQXIDBMYIS-UHFFFAOYSA-N
XLogP3.06
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 53.06
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 6-chloro-2-(4,4-dimethylpiperidin-1-yl)pyridine-3-carboxylic acid?
The IUPAC name of 6-chloro-2-(4,4-dimethylpiperidin-1-yl)pyridine-3-carboxylic acid (CID 63380421) is 6-chloro-2-(4,4-dimethylpiperidin-1-yl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-chloro-2-(4,4-dimethylpiperidin-1-yl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-chloro-2-(4,4-dimethylpiperidin-1-yl)pyridine-3-carboxylic acid is CC1(C)CCN(c2nc(Cl)ccc2C(=O)O)CC1.
What is the InChIKey of 6-chloro-2-(4,4-dimethylpiperidin-1-yl)pyridine-3-carboxylic acid?
The InChIKey is JFRPDQXIDBMYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-13(2)5-7-16(8-6-13)11-9(12(17)18)3-4-10(14)15-11/h3-4H,5-8H2,1-2H3,(H,17,18).
What are the key properties of 6-chloro-2-(4,4-dimethylpiperidin-1-yl)pyridine-3-carboxylic acid?
6-chloro-2-(4,4-dimethylpiperidin-1-yl)pyridine-3-carboxylic acid has a molecular weight of 268.74 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(4,4-dimethylpiperidin-1-yl)pyridine-3-carboxylic acid is sourced from PubChem (CID 63380421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).