(2-chloro-3-pyridinyl) azetidine-1-carboxylate

C9H9ClN2O2 — CID 169229257

IUPAC(2-chloro-3-pyridinyl) azetidine-1-carboxylate
SMILESO=C(Oc1cccnc1Cl)N1CCC1
InChIInChI=1S/C9H9ClN2O2/c10-8-7(3-1-4-11-8)14-9(13)12-5-2-6-12/h1,3-4H,2,5-6H2
InChIKeyYTYFGAANWFUTHE-UHFFFAOYSA-N
MW212.64 g/mol
LogP1.94
Rot. Bonds1

About (2-chloro-3-pyridinyl) azetidine-1-carboxylate

(2-chloro-3-pyridinyl) azetidine-1-carboxylate (PubChem CID 169229257) has the molecular formula C9H9ClN2O2 and a molecular weight of 212.64 g/mol. Its IUPAC name is (2-chloro-3-pyridinyl) azetidine-1-carboxylate.

Molecular Properties

Compound Name(2-chloro-3-pyridinyl) azetidine-1-carboxylate
PubChem CID169229257
Molecular FormulaC9H9ClN2O2
Molecular Weight212.64 g/mol
Exact Mass212.04
IUPAC Name(2-chloro-3-pyridinyl) azetidine-1-carboxylate
SMILESO=C(Oc1cccnc1Cl)N1CCC1
InChIInChI=1S/C9H9ClN2O2/c10-8-7(3-1-4-11-8)14-9(13)12-5-2-6-12/h1,3-4H,2,5-6H2
InChIKeyYTYFGAANWFUTHE-UHFFFAOYSA-N
XLogP1.94
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.64
LogP ≤ 51.94
H-Bond Donors ≤ 50
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 (2-chloro-3-pyridinyl) azetidine-1-carboxylate?
The IUPAC name of (2-chloro-3-pyridinyl) azetidine-1-carboxylate (CID 169229257) is (2-chloro-3-pyridinyl) azetidine-1-carboxylate.
What is the SMILES notation for (2-chloro-3-pyridinyl) azetidine-1-carboxylate?
The canonical SMILES for (2-chloro-3-pyridinyl) azetidine-1-carboxylate is O=C(Oc1cccnc1Cl)N1CCC1.
What is the InChIKey of (2-chloro-3-pyridinyl) azetidine-1-carboxylate?
The InChIKey is YTYFGAANWFUTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O2/c10-8-7(3-1-4-11-8)14-9(13)12-5-2-6-12/h1,3-4H,2,5-6H2.
What are the key properties of (2-chloro-3-pyridinyl) azetidine-1-carboxylate?
(2-chloro-3-pyridinyl) azetidine-1-carboxylate has a molecular weight of 212.64 g/mol, XLogP of 1.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3-pyridinyl) azetidine-1-carboxylate is sourced from PubChem (CID 169229257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).