5-bromo-1-(3-hydroxy-3-propylazetidin-1-yl)pentan-1-one

C11H20BrNO2 — CID 107910791

IUPAC5-bromo-1-(3-hydroxy-3-propylazetidin-1-yl)pentan-1-one
SMILESCCCC1(O)CN(C(=O)CCCCBr)C1
InChIInChI=1S/C11H20BrNO2/c1-2-6-11(15)8-13(9-11)10(14)5-3-4-7-12/h15H,2-9H2,1H3
InChIKeyZUNPEQRJXDFEQC-UHFFFAOYSA-N
MW278.19 g/mol
LogP1.92
Rot. Bonds6

About 5-bromo-1-(3-hydroxy-3-propylazetidin-1-yl)pentan-1-one

5-bromo-1-(3-hydroxy-3-propylazetidin-1-yl)pentan-1-one (PubChem CID 107910791) has the molecular formula C11H20BrNO2 and a molecular weight of 278.19 g/mol. Its IUPAC name is 5-bromo-1-(3-hydroxy-3-propylazetidin-1-yl)pentan-1-one.

Molecular Properties

Compound Name5-bromo-1-(3-hydroxy-3-propylazetidin-1-yl)pentan-1-one
PubChem CID107910791
Molecular FormulaC11H20BrNO2
Molecular Weight278.19 g/mol
Exact Mass277.07
IUPAC Name5-bromo-1-(3-hydroxy-3-propylazetidin-1-yl)pentan-1-one
SMILESCCCC1(O)CN(C(=O)CCCCBr)C1
InChIInChI=1S/C11H20BrNO2/c1-2-6-11(15)8-13(9-11)10(14)5-3-4-7-12/h15H,2-9H2,1H3
InChIKeyZUNPEQRJXDFEQC-UHFFFAOYSA-N
XLogP1.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.19
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(3-hydroxy-3-propylazetidin-1-yl)pentan-1-one?
The IUPAC name of 5-bromo-1-(3-hydroxy-3-propylazetidin-1-yl)pentan-1-one (CID 107910791) is 5-bromo-1-(3-hydroxy-3-propylazetidin-1-yl)pentan-1-one.
What is the SMILES notation for 5-bromo-1-(3-hydroxy-3-propylazetidin-1-yl)pentan-1-one?
The canonical SMILES for 5-bromo-1-(3-hydroxy-3-propylazetidin-1-yl)pentan-1-one is CCCC1(O)CN(C(=O)CCCCBr)C1.
What is the InChIKey of 5-bromo-1-(3-hydroxy-3-propylazetidin-1-yl)pentan-1-one?
The InChIKey is ZUNPEQRJXDFEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrNO2/c1-2-6-11(15)8-13(9-11)10(14)5-3-4-7-12/h15H,2-9H2,1H3.
What are the key properties of 5-bromo-1-(3-hydroxy-3-propylazetidin-1-yl)pentan-1-one?
5-bromo-1-(3-hydroxy-3-propylazetidin-1-yl)pentan-1-one has a molecular weight of 278.19 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(3-hydroxy-3-propylazetidin-1-yl)pentan-1-one is sourced from PubChem (CID 107910791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).