3-but-3-ynylpiperidin-4-one

C9H13NO — CID 114451562

IUPAC3-but-3-ynylpiperidin-4-one
SMILESC#CCCC1CNCCC1=O
InChIInChI=1S/C9H13NO/c1-2-3-4-8-7-10-6-5-9(8)11/h1,8,10H,3-7H2
InChIKeyASXMXGMTEIKAFH-UHFFFAOYSA-N
MW151.21 g/mol
LogP0.58
Rot. Bonds2

About 3-but-3-ynylpiperidin-4-one

3-but-3-ynylpiperidin-4-one (PubChem CID 114451562) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 3-but-3-ynylpiperidin-4-one.

Molecular Properties

Compound Name3-but-3-ynylpiperidin-4-one
PubChem CID114451562
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name3-but-3-ynylpiperidin-4-one
SMILESC#CCCC1CNCCC1=O
InChIInChI=1S/C9H13NO/c1-2-3-4-8-7-10-6-5-9(8)11/h1,8,10H,3-7H2
InChIKeyASXMXGMTEIKAFH-UHFFFAOYSA-N
XLogP0.58
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-but-3-ynylpiperidin-4-one?
The IUPAC name of 3-but-3-ynylpiperidin-4-one (CID 114451562) is 3-but-3-ynylpiperidin-4-one.
What is the SMILES notation for 3-but-3-ynylpiperidin-4-one?
The canonical SMILES for 3-but-3-ynylpiperidin-4-one is C#CCCC1CNCCC1=O.
What is the InChIKey of 3-but-3-ynylpiperidin-4-one?
The InChIKey is ASXMXGMTEIKAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c1-2-3-4-8-7-10-6-5-9(8)11/h1,8,10H,3-7H2.
What are the key properties of 3-but-3-ynylpiperidin-4-one?
3-but-3-ynylpiperidin-4-one has a molecular weight of 151.21 g/mol, XLogP of 0.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-ynylpiperidin-4-one is sourced from PubChem (CID 114451562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).