3-bromo-1-hex-1-yn-3-ylpiperidin-2-one

C11H16BrNO — CID 106223844

IUPAC3-bromo-1-hex-1-yn-3-ylpiperidin-2-one
SMILESC#CC(CCC)N1CCCC(Br)C1=O
InChIInChI=1S/C11H16BrNO/c1-3-6-9(4-2)13-8-5-7-10(12)11(13)14/h2,9-10H,3,5-8H2,1H3
InChIKeyDEQBDMBVUOIDNC-UHFFFAOYSA-N
MW258.16 g/mol
LogP2.17
Rot. Bonds3

About 3-bromo-1-hex-1-yn-3-ylpiperidin-2-one

3-bromo-1-hex-1-yn-3-ylpiperidin-2-one (PubChem CID 106223844) has the molecular formula C11H16BrNO and a molecular weight of 258.16 g/mol. Its IUPAC name is 3-bromo-1-hex-1-yn-3-ylpiperidin-2-one.

Molecular Properties

Compound Name3-bromo-1-hex-1-yn-3-ylpiperidin-2-one
PubChem CID106223844
Molecular FormulaC11H16BrNO
Molecular Weight258.16 g/mol
Exact Mass257.04
IUPAC Name3-bromo-1-hex-1-yn-3-ylpiperidin-2-one
SMILESC#CC(CCC)N1CCCC(Br)C1=O
InChIInChI=1S/C11H16BrNO/c1-3-6-9(4-2)13-8-5-7-10(12)11(13)14/h2,9-10H,3,5-8H2,1H3
InChIKeyDEQBDMBVUOIDNC-UHFFFAOYSA-N
XLogP2.17
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.16
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 106225015
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CID 106226628
3-bromo-1-[(2R)-1-hydroxy-3-methylbutan-2-yl]piperidin-2-one
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3-bromo-1-(4,4-dimethylpentan-2-yl)piperidin-2-one
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9-hex-1-yn-3-yl-9-azabicyclo[3.3.1]nonan-3-one
CID 106223803
1-but-3-yn-2-yl-3-(propylamino)piperidin-2-one
CID 114420361
3-(cyclopropylamino)-1-pent-1-yn-3-ylpyrrolidin-2-one
CID 106224382
3-(3-bromo-2-oxopiperidin-1-yl)-N-methylbutanamide
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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-hex-1-yn-3-ylpiperidin-2-one?
The IUPAC name of 3-bromo-1-hex-1-yn-3-ylpiperidin-2-one (CID 106223844) is 3-bromo-1-hex-1-yn-3-ylpiperidin-2-one.
What is the SMILES notation for 3-bromo-1-hex-1-yn-3-ylpiperidin-2-one?
The canonical SMILES for 3-bromo-1-hex-1-yn-3-ylpiperidin-2-one is C#CC(CCC)N1CCCC(Br)C1=O.
What is the InChIKey of 3-bromo-1-hex-1-yn-3-ylpiperidin-2-one?
The InChIKey is DEQBDMBVUOIDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO/c1-3-6-9(4-2)13-8-5-7-10(12)11(13)14/h2,9-10H,3,5-8H2,1H3.
What are the key properties of 3-bromo-1-hex-1-yn-3-ylpiperidin-2-one?
3-bromo-1-hex-1-yn-3-ylpiperidin-2-one has a molecular weight of 258.16 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-hex-1-yn-3-ylpiperidin-2-one is sourced from PubChem (CID 106223844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).