4-chloro-1-[3-[(5-chloro-2-pyridinyl)oxy]azetidin-1-yl]butan-1-one

C12H14Cl2N2O2 — CID 122248284

IUPAC4-chloro-1-[3-[(5-chloro-2-pyridinyl)oxy]azetidin-1-yl]butan-1-one
SMILESO=C(CCCCl)N1CC(Oc2ccc(Cl)cn2)C1
InChIInChI=1S/C12H14Cl2N2O2/c13-5-1-2-12(17)16-7-10(8-16)18-11-4-3-9(14)6-15-11/h3-4,6,10H,1-2,5,7-8H2
InChIKeyLFTIUFRPTXKSRA-UHFFFAOYSA-N
MW289.16 g/mol
LogP2.34
Rot. Bonds5

About 4-chloro-1-[3-[(5-chloro-2-pyridinyl)oxy]azetidin-1-yl]butan-1-one

4-chloro-1-[3-[(5-chloro-2-pyridinyl)oxy]azetidin-1-yl]butan-1-one (PubChem CID 122248284) has the molecular formula C12H14Cl2N2O2 and a molecular weight of 289.16 g/mol. Its IUPAC name is 4-chloro-1-[3-[(5-chloro-2-pyridinyl)oxy]azetidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-chloro-1-[3-[(5-chloro-2-pyridinyl)oxy]azetidin-1-yl]butan-1-one
PubChem CID122248284
Molecular FormulaC12H14Cl2N2O2
Molecular Weight289.16 g/mol
Exact Mass288.04
IUPAC Name4-chloro-1-[3-[(5-chloro-2-pyridinyl)oxy]azetidin-1-yl]butan-1-one
SMILESO=C(CCCCl)N1CC(Oc2ccc(Cl)cn2)C1
InChIInChI=1S/C12H14Cl2N2O2/c13-5-1-2-12(17)16-7-10(8-16)18-11-4-3-9(14)6-15-11/h3-4,6,10H,1-2,5,7-8H2
InChIKeyLFTIUFRPTXKSRA-UHFFFAOYSA-N
XLogP2.34
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.16
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenoxy)-1-[3-[(5-chloro-2-pyridinyl)oxy]azetidin-1-yl]ethanone
CID 122248347
2-(2-chlorophenyl)-1-[3-[(5-chloro-2-pyridinyl)oxy]azetidin-1-yl]ethanone
CID 122248418
1-[3-[(5-chloro-2-pyridinyl)oxy]azetidin-1-yl]-2-(4-methylphenoxy)ethanone
CID 122248358
[3-[(5-chloro-2-pyridinyl)oxy]azetidin-1-yl]-(4-ethoxyphenyl)methanone
CID 122248298
[3-[(5-chloro-2-pyridinyl)oxy]azetidin-1-yl]-(2-methylphenyl)methanone
CID 122248288
3-chloro-1-[3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]propan-1-one
CID 110208360
3-[(5-chloro-2-pyridinyl)oxy]-N-[(4-fluorophenyl)methyl]azetidine-1-carboxamide
CID 122248512
[3-[(5-chloro-2-pyridinyl)oxy]azetidin-1-yl]-(3-methoxy-1-methylpyrazol-4-yl)methanone
CID 122248430
3-[(5-chloro-2-pyridinyl)oxy]-N-thiophen-2-ylazetidine-1-carboxamide
CID 122248492
5-[3-[(5-chloro-2-pyridinyl)oxy]azetidine-1-carbonyl]pyran-2-one
CID 122248419
3-[(5-chloro-2-pyridinyl)oxy]-N-[(4-methoxyphenyl)methyl]azetidine-1-carboxamide
CID 122248507
3-[(5-chloro-2-pyridinyl)oxy]-N-(2-methylphenyl)azetidine-1-carboxamide
CID 122248522

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[3-[(5-chloro-2-pyridinyl)oxy]azetidin-1-yl]butan-1-one?
The IUPAC name of 4-chloro-1-[3-[(5-chloro-2-pyridinyl)oxy]azetidin-1-yl]butan-1-one (CID 122248284) is 4-chloro-1-[3-[(5-chloro-2-pyridinyl)oxy]azetidin-1-yl]butan-1-one.
What is the SMILES notation for 4-chloro-1-[3-[(5-chloro-2-pyridinyl)oxy]azetidin-1-yl]butan-1-one?
The canonical SMILES for 4-chloro-1-[3-[(5-chloro-2-pyridinyl)oxy]azetidin-1-yl]butan-1-one is O=C(CCCCl)N1CC(Oc2ccc(Cl)cn2)C1.
What is the InChIKey of 4-chloro-1-[3-[(5-chloro-2-pyridinyl)oxy]azetidin-1-yl]butan-1-one?
The InChIKey is LFTIUFRPTXKSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O2/c13-5-1-2-12(17)16-7-10(8-16)18-11-4-3-9(14)6-15-11/h3-4,6,10H,1-2,5,7-8H2.
What are the key properties of 4-chloro-1-[3-[(5-chloro-2-pyridinyl)oxy]azetidin-1-yl]butan-1-one?
4-chloro-1-[3-[(5-chloro-2-pyridinyl)oxy]azetidin-1-yl]butan-1-one has a molecular weight of 289.16 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[3-[(5-chloro-2-pyridinyl)oxy]azetidin-1-yl]butan-1-one is sourced from PubChem (CID 122248284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).