4,6-dichloro-2-(8-oxa-5-azaspiro[3.5]nonan-5-yl)pyridine-3-carboxylic acid

C13H14Cl2N2O3 — CID 168820426

IUPAC4,6-dichloro-2-(8-oxa-5-azaspiro[3.5]nonan-5-yl)pyridine-3-carboxylic acid
SMILESO=C(O)c1c(Cl)cc(Cl)nc1N1CCOCC12CCC2
InChIInChI=1S/C13H14Cl2N2O3/c14-8-6-9(15)16-11(10(8)12(18)19)17-4-5-20-7-13(17)2-1-3-13/h6H,1-5,7H2,(H,18,19)
InChIKeyOZJPWNVUKYWFSU-UHFFFAOYSA-N
MW317.17 g/mol
LogP2.85
Rot. Bonds2

About 4,6-dichloro-2-(8-oxa-5-azaspiro[3.5]nonan-5-yl)pyridine-3-carboxylic acid

4,6-dichloro-2-(8-oxa-5-azaspiro[3.5]nonan-5-yl)pyridine-3-carboxylic acid (PubChem CID 168820426) has the molecular formula C13H14Cl2N2O3 and a molecular weight of 317.17 g/mol. Its IUPAC name is 4,6-dichloro-2-(8-oxa-5-azaspiro[3.5]nonan-5-yl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4,6-dichloro-2-(8-oxa-5-azaspiro[3.5]nonan-5-yl)pyridine-3-carboxylic acid
PubChem CID168820426
Molecular FormulaC13H14Cl2N2O3
Molecular Weight317.17 g/mol
Exact Mass316.04
IUPAC Name4,6-dichloro-2-(8-oxa-5-azaspiro[3.5]nonan-5-yl)pyridine-3-carboxylic acid
SMILESO=C(O)c1c(Cl)cc(Cl)nc1N1CCOCC12CCC2
InChIInChI=1S/C13H14Cl2N2O3/c14-8-6-9(15)16-11(10(8)12(18)19)17-4-5-20-7-13(17)2-1-3-13/h6H,1-5,7H2,(H,18,19)
InChIKeyOZJPWNVUKYWFSU-UHFFFAOYSA-N
XLogP2.85
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.17
LogP ≤ 52.85
H-Bond Donors ≤ 51
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 4,6-dichloro-2-(8-oxa-5-azaspiro[3.5]nonan-5-yl)pyridine-3-carboxylic acid?
The IUPAC name of 4,6-dichloro-2-(8-oxa-5-azaspiro[3.5]nonan-5-yl)pyridine-3-carboxylic acid (CID 168820426) is 4,6-dichloro-2-(8-oxa-5-azaspiro[3.5]nonan-5-yl)pyridine-3-carboxylic acid.
What is the SMILES notation for 4,6-dichloro-2-(8-oxa-5-azaspiro[3.5]nonan-5-yl)pyridine-3-carboxylic acid?
The canonical SMILES for 4,6-dichloro-2-(8-oxa-5-azaspiro[3.5]nonan-5-yl)pyridine-3-carboxylic acid is O=C(O)c1c(Cl)cc(Cl)nc1N1CCOCC12CCC2.
What is the InChIKey of 4,6-dichloro-2-(8-oxa-5-azaspiro[3.5]nonan-5-yl)pyridine-3-carboxylic acid?
The InChIKey is OZJPWNVUKYWFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2O3/c14-8-6-9(15)16-11(10(8)12(18)19)17-4-5-20-7-13(17)2-1-3-13/h6H,1-5,7H2,(H,18,19).
What are the key properties of 4,6-dichloro-2-(8-oxa-5-azaspiro[3.5]nonan-5-yl)pyridine-3-carboxylic acid?
4,6-dichloro-2-(8-oxa-5-azaspiro[3.5]nonan-5-yl)pyridine-3-carboxylic acid has a molecular weight of 317.17 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-2-(8-oxa-5-azaspiro[3.5]nonan-5-yl)pyridine-3-carboxylic acid is sourced from PubChem (CID 168820426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).