4-bromo-1-(3-pyridin-3-yloxyazetidin-1-yl)butan-1-one

C12H15BrN2O2 — CID 110208407

IUPAC4-bromo-1-(3-pyridin-3-yloxyazetidin-1-yl)butan-1-one
SMILESO=C(CCCBr)N1CC(Oc2cccnc2)C1
InChIInChI=1S/C12H15BrN2O2/c13-5-1-4-12(16)15-8-11(9-15)17-10-3-2-6-14-7-10/h2-3,6-7,11H,1,4-5,8-9H2
InChIKeyXROZZCKZRWFPLA-UHFFFAOYSA-N
MW299.17 g/mol
LogP1.85
Rot. Bonds5

About 4-bromo-1-(3-pyridin-3-yloxyazetidin-1-yl)butan-1-one

4-bromo-1-(3-pyridin-3-yloxyazetidin-1-yl)butan-1-one (PubChem CID 110208407) has the molecular formula C12H15BrN2O2 and a molecular weight of 299.17 g/mol. Its IUPAC name is 4-bromo-1-(3-pyridin-3-yloxyazetidin-1-yl)butan-1-one.

Molecular Properties

Compound Name4-bromo-1-(3-pyridin-3-yloxyazetidin-1-yl)butan-1-one
PubChem CID110208407
Molecular FormulaC12H15BrN2O2
Molecular Weight299.17 g/mol
Exact Mass298.03
IUPAC Name4-bromo-1-(3-pyridin-3-yloxyazetidin-1-yl)butan-1-one
SMILESO=C(CCCBr)N1CC(Oc2cccnc2)C1
InChIInChI=1S/C12H15BrN2O2/c13-5-1-4-12(16)15-8-11(9-15)17-10-3-2-6-14-7-10/h2-3,6-7,11H,1,4-5,8-9H2
InChIKeyXROZZCKZRWFPLA-UHFFFAOYSA-N
XLogP1.85
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 51.85
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

5-[(3R)-dithiolan-3-yl]-1-(3-pyridin-3-yloxyazetidin-1-yl)pentan-1-one
CID 129417184
4-bromo-1-[3-[(6-methyl-2-pyridinyl)oxy]azetidin-1-yl]butan-1-one
CID 122249599
4-phenyl-1-(4-pyridin-3-yloxypiperidin-1-yl)butan-1-one
CID 71801294
1-(3-pyridin-3-yloxypyrrolidin-1-yl)ethanone
CID 59581393
5-bromo-1-(4-phenoxypiperidin-1-yl)pentan-1-one
CID 107909079
4-bromo-1-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]butan-1-one
CID 122256280
2-oxo-2-(3-pyridin-3-yloxypyrrolidin-1-yl)acetamide
CID 175996540
pyridin-4-yl-(3-pyridin-3-yloxypyrrolidin-1-yl)methanone
CID 110876433
3-[3-oxo-3-(3-phenoxyazetidin-1-yl)propyl]sulfanyl-1-(3-phenoxyazetidin-1-yl)propan-1-one
CID 166196585
4-(azepan-1-yl)-1-(3-phenoxyazetidin-1-yl)butan-1-one
CID 90652343
2-phenoxy-1-(3-pyridin-4-yloxyazetidin-1-yl)ethanone
CID 154884068
(2R)-2-amino-1-[(3R)-3-pyridin-3-yloxypyrrolidin-1-yl]propan-1-one
CID 124593054

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(3-pyridin-3-yloxyazetidin-1-yl)butan-1-one?
The IUPAC name of 4-bromo-1-(3-pyridin-3-yloxyazetidin-1-yl)butan-1-one (CID 110208407) is 4-bromo-1-(3-pyridin-3-yloxyazetidin-1-yl)butan-1-one.
What is the SMILES notation for 4-bromo-1-(3-pyridin-3-yloxyazetidin-1-yl)butan-1-one?
The canonical SMILES for 4-bromo-1-(3-pyridin-3-yloxyazetidin-1-yl)butan-1-one is O=C(CCCBr)N1CC(Oc2cccnc2)C1.
What is the InChIKey of 4-bromo-1-(3-pyridin-3-yloxyazetidin-1-yl)butan-1-one?
The InChIKey is XROZZCKZRWFPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2/c13-5-1-4-12(16)15-8-11(9-15)17-10-3-2-6-14-7-10/h2-3,6-7,11H,1,4-5,8-9H2.
What are the key properties of 4-bromo-1-(3-pyridin-3-yloxyazetidin-1-yl)butan-1-one?
4-bromo-1-(3-pyridin-3-yloxyazetidin-1-yl)butan-1-one has a molecular weight of 299.17 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(3-pyridin-3-yloxyazetidin-1-yl)butan-1-one is sourced from PubChem (CID 110208407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).