2-chloro-6-(oxan-4-ylmethylamino)pyridine-4-carboxylic acid

C12H15ClN2O3 — CID 63708052

IUPAC2-chloro-6-(oxan-4-ylmethylamino)pyridine-4-carboxylic acid
SMILESO=C(O)c1cc(Cl)nc(NCC2CCOCC2)c1
InChIInChI=1S/C12H15ClN2O3/c13-10-5-9(12(16)17)6-11(15-10)14-7-8-1-3-18-4-2-8/h5-6,8H,1-4,7H2,(H,14,15)(H,16,17)
InChIKeyWSHCAZBOSLTGKP-UHFFFAOYSA-N
MW270.72 g/mol
LogP2.27
Rot. Bonds4

About 2-chloro-6-(oxan-4-ylmethylamino)pyridine-4-carboxylic acid

2-chloro-6-(oxan-4-ylmethylamino)pyridine-4-carboxylic acid (PubChem CID 63708052) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is 2-chloro-6-(oxan-4-ylmethylamino)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-chloro-6-(oxan-4-ylmethylamino)pyridine-4-carboxylic acid
PubChem CID63708052
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Name2-chloro-6-(oxan-4-ylmethylamino)pyridine-4-carboxylic acid
SMILESO=C(O)c1cc(Cl)nc(NCC2CCOCC2)c1
InChIInChI=1S/C12H15ClN2O3/c13-10-5-9(12(16)17)6-11(15-10)14-7-8-1-3-18-4-2-8/h5-6,8H,1-4,7H2,(H,14,15)(H,16,17)
InChIKeyWSHCAZBOSLTGKP-UHFFFAOYSA-N
XLogP2.27
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-6-(oxan-4-ylmethylamino)pyridine-4-carboxylic acid?
The IUPAC name of 2-chloro-6-(oxan-4-ylmethylamino)pyridine-4-carboxylic acid (CID 63708052) is 2-chloro-6-(oxan-4-ylmethylamino)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-chloro-6-(oxan-4-ylmethylamino)pyridine-4-carboxylic acid?
The canonical SMILES for 2-chloro-6-(oxan-4-ylmethylamino)pyridine-4-carboxylic acid is O=C(O)c1cc(Cl)nc(NCC2CCOCC2)c1.
What is the InChIKey of 2-chloro-6-(oxan-4-ylmethylamino)pyridine-4-carboxylic acid?
The InChIKey is WSHCAZBOSLTGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c13-10-5-9(12(16)17)6-11(15-10)14-7-8-1-3-18-4-2-8/h5-6,8H,1-4,7H2,(H,14,15)(H,16,17).
What are the key properties of 2-chloro-6-(oxan-4-ylmethylamino)pyridine-4-carboxylic acid?
2-chloro-6-(oxan-4-ylmethylamino)pyridine-4-carboxylic acid has a molecular weight of 270.72 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(oxan-4-ylmethylamino)pyridine-4-carboxylic acid is sourced from PubChem (CID 63708052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).