5-bromo-1-(4-methoxypiperidin-1-yl)pentan-1-one

C11H20BrNO2 — CID 107908012

IUPAC5-bromo-1-(4-methoxypiperidin-1-yl)pentan-1-one
SMILESCOC1CCN(C(=O)CCCCBr)CC1
InChIInChI=1S/C11H20BrNO2/c1-15-10-5-8-13(9-6-10)11(14)4-2-3-7-12/h10H,2-9H2,1H3
InChIKeyXSTVNBQYJTZMGM-UHFFFAOYSA-N
MW278.19 g/mol
LogP2.19
Rot. Bonds5

About 5-bromo-1-(4-methoxypiperidin-1-yl)pentan-1-one

5-bromo-1-(4-methoxypiperidin-1-yl)pentan-1-one (PubChem CID 107908012) has the molecular formula C11H20BrNO2 and a molecular weight of 278.19 g/mol. Its IUPAC name is 5-bromo-1-(4-methoxypiperidin-1-yl)pentan-1-one.

Molecular Properties

Compound Name5-bromo-1-(4-methoxypiperidin-1-yl)pentan-1-one
PubChem CID107908012
Molecular FormulaC11H20BrNO2
Molecular Weight278.19 g/mol
Exact Mass277.07
IUPAC Name5-bromo-1-(4-methoxypiperidin-1-yl)pentan-1-one
SMILESCOC1CCN(C(=O)CCCCBr)CC1
InChIInChI=1S/C11H20BrNO2/c1-15-10-5-8-13(9-6-10)11(14)4-2-3-7-12/h10H,2-9H2,1H3
InChIKeyXSTVNBQYJTZMGM-UHFFFAOYSA-N
XLogP2.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.19
LogP ≤ 52.19
H-Bond Donors ≤ 50
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-(4-methoxypiperidin-1-yl)pentan-1-one?
The IUPAC name of 5-bromo-1-(4-methoxypiperidin-1-yl)pentan-1-one (CID 107908012) is 5-bromo-1-(4-methoxypiperidin-1-yl)pentan-1-one.
What is the SMILES notation for 5-bromo-1-(4-methoxypiperidin-1-yl)pentan-1-one?
The canonical SMILES for 5-bromo-1-(4-methoxypiperidin-1-yl)pentan-1-one is COC1CCN(C(=O)CCCCBr)CC1.
What is the InChIKey of 5-bromo-1-(4-methoxypiperidin-1-yl)pentan-1-one?
The InChIKey is XSTVNBQYJTZMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrNO2/c1-15-10-5-8-13(9-6-10)11(14)4-2-3-7-12/h10H,2-9H2,1H3.
What are the key properties of 5-bromo-1-(4-methoxypiperidin-1-yl)pentan-1-one?
5-bromo-1-(4-methoxypiperidin-1-yl)pentan-1-one has a molecular weight of 278.19 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(4-methoxypiperidin-1-yl)pentan-1-one is sourced from PubChem (CID 107908012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).