1-(3-ethynylpiperidin-1-yl)ethanone

C9H13NO — CID 87570544

IUPAC1-(3-ethynylpiperidin-1-yl)ethanone
SMILESC#CC1CCCN(C(C)=O)C1
InChIInChI=1S/C9H13NO/c1-3-9-5-4-6-10(7-9)8(2)11/h1,9H,4-7H2,2H3
InChIKeyXYIWOMGBQOHSGX-UHFFFAOYSA-N
MW151.21 g/mol
LogP0.88
Rot. Bonds

About 1-(3-ethynylpiperidin-1-yl)ethanone

1-(3-ethynylpiperidin-1-yl)ethanone (PubChem CID 87570544) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 1-(3-ethynylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name1-(3-ethynylpiperidin-1-yl)ethanone
PubChem CID87570544
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name1-(3-ethynylpiperidin-1-yl)ethanone
SMILESC#CC1CCCN(C(C)=O)C1
InChIInChI=1S/C9H13NO/c1-3-9-5-4-6-10(7-9)8(2)11/h1,9H,4-7H2,2H3
InChIKeyXYIWOMGBQOHSGX-UHFFFAOYSA-N
XLogP0.88
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-(3-ethynylpiperidin-1-yl)ethanone?
The IUPAC name of 1-(3-ethynylpiperidin-1-yl)ethanone (CID 87570544) is 1-(3-ethynylpiperidin-1-yl)ethanone.
What is the SMILES notation for 1-(3-ethynylpiperidin-1-yl)ethanone?
The canonical SMILES for 1-(3-ethynylpiperidin-1-yl)ethanone is C#CC1CCCN(C(C)=O)C1.
What is the InChIKey of 1-(3-ethynylpiperidin-1-yl)ethanone?
The InChIKey is XYIWOMGBQOHSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c1-3-9-5-4-6-10(7-9)8(2)11/h1,9H,4-7H2,2H3.
What are the key properties of 1-(3-ethynylpiperidin-1-yl)ethanone?
1-(3-ethynylpiperidin-1-yl)ethanone has a molecular weight of 151.21 g/mol, XLogP of 0.88, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethynylpiperidin-1-yl)ethanone is sourced from PubChem (CID 87570544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).