1-[3-[(3-chloro-2-pyridinyl)oxy]azetidin-1-yl]pent-4-en-1-one

C13H15ClN2O2 — CID 122247847

IUPAC1-[3-[(3-chloro-2-pyridinyl)oxy]azetidin-1-yl]pent-4-en-1-one
SMILESC=CCCC(=O)N1CC(Oc2ncccc2Cl)C1
InChIInChI=1S/C13H15ClN2O2/c1-2-3-6-12(17)16-8-10(9-16)18-13-11(14)5-4-7-15-13/h2,4-5,7,10H,1,3,6,8-9H2
InChIKeyHTHNNRMJTGDVSR-UHFFFAOYSA-N
MW266.73 g/mol
LogP2.29
Rot. Bonds5

About 1-[3-[(3-chloro-2-pyridinyl)oxy]azetidin-1-yl]pent-4-en-1-one

1-[3-[(3-chloro-2-pyridinyl)oxy]azetidin-1-yl]pent-4-en-1-one (PubChem CID 122247847) has the molecular formula C13H15ClN2O2 and a molecular weight of 266.73 g/mol. Its IUPAC name is 1-[3-[(3-chloro-2-pyridinyl)oxy]azetidin-1-yl]pent-4-en-1-one.

Molecular Properties

Compound Name1-[3-[(3-chloro-2-pyridinyl)oxy]azetidin-1-yl]pent-4-en-1-one
PubChem CID122247847
Molecular FormulaC13H15ClN2O2
Molecular Weight266.73 g/mol
Exact Mass266.08
IUPAC Name1-[3-[(3-chloro-2-pyridinyl)oxy]azetidin-1-yl]pent-4-en-1-one
SMILESC=CCCC(=O)N1CC(Oc2ncccc2Cl)C1
InChIInChI=1S/C13H15ClN2O2/c1-2-3-6-12(17)16-8-10(9-16)18-13-11(14)5-4-7-15-13/h2,4-5,7,10H,1,3,6,8-9H2
InChIKeyHTHNNRMJTGDVSR-UHFFFAOYSA-N
XLogP2.29
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3-chloro-2-pyridinyl)oxy]azetidin-1-yl]pent-4-en-1-one?
The IUPAC name of 1-[3-[(3-chloro-2-pyridinyl)oxy]azetidin-1-yl]pent-4-en-1-one (CID 122247847) is 1-[3-[(3-chloro-2-pyridinyl)oxy]azetidin-1-yl]pent-4-en-1-one.
What is the SMILES notation for 1-[3-[(3-chloro-2-pyridinyl)oxy]azetidin-1-yl]pent-4-en-1-one?
The canonical SMILES for 1-[3-[(3-chloro-2-pyridinyl)oxy]azetidin-1-yl]pent-4-en-1-one is C=CCCC(=O)N1CC(Oc2ncccc2Cl)C1.
What is the InChIKey of 1-[3-[(3-chloro-2-pyridinyl)oxy]azetidin-1-yl]pent-4-en-1-one?
The InChIKey is HTHNNRMJTGDVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2/c1-2-3-6-12(17)16-8-10(9-16)18-13-11(14)5-4-7-15-13/h2,4-5,7,10H,1,3,6,8-9H2.
What are the key properties of 1-[3-[(3-chloro-2-pyridinyl)oxy]azetidin-1-yl]pent-4-en-1-one?
1-[3-[(3-chloro-2-pyridinyl)oxy]azetidin-1-yl]pent-4-en-1-one has a molecular weight of 266.73 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3-chloro-2-pyridinyl)oxy]azetidin-1-yl]pent-4-en-1-one is sourced from PubChem (CID 122247847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).