6-(azetidin-1-yl)-3-chloro-2-fluoropyridine-4-carboxylic acid

C9H8ClFN2O2 — CID 139405296

IUPAC6-(azetidin-1-yl)-3-chloro-2-fluoropyridine-4-carboxylic acid
SMILESO=C(O)c1cc(N2CCC2)nc(F)c1Cl
InChIInChI=1S/C9H8ClFN2O2/c10-7-5(9(14)15)4-6(12-8(7)11)13-2-1-3-13/h4H,1-3H2,(H,14,15)
InChIKeyXMHUGJJYLWCCEK-UHFFFAOYSA-N
MW230.63 g/mol
LogP1.78
Rot. Bonds2

About 6-(azetidin-1-yl)-3-chloro-2-fluoropyridine-4-carboxylic acid

6-(azetidin-1-yl)-3-chloro-2-fluoropyridine-4-carboxylic acid (PubChem CID 139405296) has the molecular formula C9H8ClFN2O2 and a molecular weight of 230.63 g/mol. Its IUPAC name is 6-(azetidin-1-yl)-3-chloro-2-fluoropyridine-4-carboxylic acid.

Molecular Properties

Compound Name6-(azetidin-1-yl)-3-chloro-2-fluoropyridine-4-carboxylic acid
PubChem CID139405296
Molecular FormulaC9H8ClFN2O2
Molecular Weight230.63 g/mol
Exact Mass230.03
IUPAC Name6-(azetidin-1-yl)-3-chloro-2-fluoropyridine-4-carboxylic acid
SMILESO=C(O)c1cc(N2CCC2)nc(F)c1Cl
InChIInChI=1S/C9H8ClFN2O2/c10-7-5(9(14)15)4-6(12-8(7)11)13-2-1-3-13/h4H,1-3H2,(H,14,15)
InChIKeyXMHUGJJYLWCCEK-UHFFFAOYSA-N
XLogP1.78
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.63
LogP ≤ 51.78
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-(azetidin-1-yl)-3-chloro-2-fluoropyridine-4-carboxylic acid?
The IUPAC name of 6-(azetidin-1-yl)-3-chloro-2-fluoropyridine-4-carboxylic acid (CID 139405296) is 6-(azetidin-1-yl)-3-chloro-2-fluoropyridine-4-carboxylic acid.
What is the SMILES notation for 6-(azetidin-1-yl)-3-chloro-2-fluoropyridine-4-carboxylic acid?
The canonical SMILES for 6-(azetidin-1-yl)-3-chloro-2-fluoropyridine-4-carboxylic acid is O=C(O)c1cc(N2CCC2)nc(F)c1Cl.
What is the InChIKey of 6-(azetidin-1-yl)-3-chloro-2-fluoropyridine-4-carboxylic acid?
The InChIKey is XMHUGJJYLWCCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFN2O2/c10-7-5(9(14)15)4-6(12-8(7)11)13-2-1-3-13/h4H,1-3H2,(H,14,15).
What are the key properties of 6-(azetidin-1-yl)-3-chloro-2-fluoropyridine-4-carboxylic acid?
6-(azetidin-1-yl)-3-chloro-2-fluoropyridine-4-carboxylic acid has a molecular weight of 230.63 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azetidin-1-yl)-3-chloro-2-fluoropyridine-4-carboxylic acid is sourced from PubChem (CID 139405296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).