4-bromo-1-[3-[(6-methyl-2-pyridinyl)oxy]azetidin-1-yl]butan-1-one

C13H17BrN2O2 — CID 122249599

IUPAC4-bromo-1-[3-[(6-methyl-2-pyridinyl)oxy]azetidin-1-yl]butan-1-one
SMILESCc1cccc(OC2CN(C(=O)CCCBr)C2)n1
InChIInChI=1S/C13H17BrN2O2/c1-10-4-2-5-12(15-10)18-11-8-16(9-11)13(17)6-3-7-14/h2,4-5,11H,3,6-9H2,1H3
InChIKeySRPMHWCWXSCCEN-UHFFFAOYSA-N
MW313.19 g/mol
LogP2.15
Rot. Bonds5

About 4-bromo-1-[3-[(6-methyl-2-pyridinyl)oxy]azetidin-1-yl]butan-1-one

4-bromo-1-[3-[(6-methyl-2-pyridinyl)oxy]azetidin-1-yl]butan-1-one (PubChem CID 122249599) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is 4-bromo-1-[3-[(6-methyl-2-pyridinyl)oxy]azetidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-bromo-1-[3-[(6-methyl-2-pyridinyl)oxy]azetidin-1-yl]butan-1-one
PubChem CID122249599
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name4-bromo-1-[3-[(6-methyl-2-pyridinyl)oxy]azetidin-1-yl]butan-1-one
SMILESCc1cccc(OC2CN(C(=O)CCCBr)C2)n1
InChIInChI=1S/C13H17BrN2O2/c1-10-4-2-5-12(15-10)18-11-8-16(9-11)13(17)6-3-7-14/h2,4-5,11H,3,6-9H2,1H3
InChIKeySRPMHWCWXSCCEN-UHFFFAOYSA-N
XLogP2.15
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 52.15
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

1-[3-[(6-methyl-2-pyridinyl)oxy]azetidin-1-yl]butan-1-one
CID 122249453
3-cyclohexyl-1-[3-[(6-methyl-2-pyridinyl)oxy]azetidin-1-yl]propan-1-one
CID 122249467
1-[3-[(6-methyl-2-pyridinyl)oxy]azetidin-1-yl]ethanone
CID 122249452
2-(4-methoxyphenoxy)-1-[3-[(6-methyl-2-pyridinyl)oxy]azetidin-1-yl]ethanone
CID 122249548
2-(2-methylphenoxy)-1-[3-[(6-methyl-2-pyridinyl)oxy]azetidin-1-yl]ethanone
CID 122249550
1-[3-[(6-methyl-2-pyridinyl)oxy]azetidin-1-yl]-2-propylpentan-1-one
CID 122249461
4-bromo-1-(3-pyridin-3-yloxyazetidin-1-yl)butan-1-one
CID 110208407
3-[(6-methyl-2-pyridinyl)oxy]-N-propan-2-ylazetidine-1-carboxamide
CID 122249708
(2,6-difluorophenyl)-[3-[(6-methyl-2-pyridinyl)oxy]azetidin-1-yl]methanone
CID 122249513
(3-methylphenyl)-[3-[(6-methyl-2-pyridinyl)oxy]azetidin-1-yl]methanone
CID 122249483
N-(2-methoxyethyl)-3-[(6-methyl-2-pyridinyl)oxy]azetidine-1-carboxamide
CID 122249711
3-[(6-methyl-2-pyridinyl)oxy]-N-(2-phenylethyl)azetidine-1-carboxamide
CID 122249689

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[3-[(6-methyl-2-pyridinyl)oxy]azetidin-1-yl]butan-1-one?
The IUPAC name of 4-bromo-1-[3-[(6-methyl-2-pyridinyl)oxy]azetidin-1-yl]butan-1-one (CID 122249599) is 4-bromo-1-[3-[(6-methyl-2-pyridinyl)oxy]azetidin-1-yl]butan-1-one.
What is the SMILES notation for 4-bromo-1-[3-[(6-methyl-2-pyridinyl)oxy]azetidin-1-yl]butan-1-one?
The canonical SMILES for 4-bromo-1-[3-[(6-methyl-2-pyridinyl)oxy]azetidin-1-yl]butan-1-one is Cc1cccc(OC2CN(C(=O)CCCBr)C2)n1.
What is the InChIKey of 4-bromo-1-[3-[(6-methyl-2-pyridinyl)oxy]azetidin-1-yl]butan-1-one?
The InChIKey is SRPMHWCWXSCCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-10-4-2-5-12(15-10)18-11-8-16(9-11)13(17)6-3-7-14/h2,4-5,11H,3,6-9H2,1H3.
What are the key properties of 4-bromo-1-[3-[(6-methyl-2-pyridinyl)oxy]azetidin-1-yl]butan-1-one?
4-bromo-1-[3-[(6-methyl-2-pyridinyl)oxy]azetidin-1-yl]butan-1-one has a molecular weight of 313.19 g/mol, XLogP of 2.15, 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-[(6-methyl-2-pyridinyl)oxy]azetidin-1-yl]butan-1-one is sourced from PubChem (CID 122249599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).