1-(5-methylpiperidin-3-yl)prop-2-yn-1-one

C9H13NO — CID 130942510

IUPAC1-(5-methylpiperidin-3-yl)prop-2-yn-1-one
SMILESC#CC(=O)C1CNCC(C)C1
InChIInChI=1S/C9H13NO/c1-3-9(11)8-4-7(2)5-10-6-8/h1,7-8,10H,4-6H2,2H3
InChIKeyODHSLATZPSUHJD-UHFFFAOYSA-N
MW151.21 g/mol
LogP0.43
Rot. Bonds1

About 1-(5-methylpiperidin-3-yl)prop-2-yn-1-one

1-(5-methylpiperidin-3-yl)prop-2-yn-1-one (PubChem CID 130942510) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 1-(5-methylpiperidin-3-yl)prop-2-yn-1-one.

Molecular Properties

Compound Name1-(5-methylpiperidin-3-yl)prop-2-yn-1-one
PubChem CID130942510
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name1-(5-methylpiperidin-3-yl)prop-2-yn-1-one
SMILESC#CC(=O)C1CNCC(C)C1
InChIInChI=1S/C9H13NO/c1-3-9(11)8-4-7(2)5-10-6-8/h1,7-8,10H,4-6H2,2H3
InChIKeyODHSLATZPSUHJD-UHFFFAOYSA-N
XLogP0.43
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methylpiperidin-3-yl)prop-2-yn-1-one?
The IUPAC name of 1-(5-methylpiperidin-3-yl)prop-2-yn-1-one (CID 130942510) is 1-(5-methylpiperidin-3-yl)prop-2-yn-1-one.
What is the SMILES notation for 1-(5-methylpiperidin-3-yl)prop-2-yn-1-one?
The canonical SMILES for 1-(5-methylpiperidin-3-yl)prop-2-yn-1-one is C#CC(=O)C1CNCC(C)C1.
What is the InChIKey of 1-(5-methylpiperidin-3-yl)prop-2-yn-1-one?
The InChIKey is ODHSLATZPSUHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c1-3-9(11)8-4-7(2)5-10-6-8/h1,7-8,10H,4-6H2,2H3.
What are the key properties of 1-(5-methylpiperidin-3-yl)prop-2-yn-1-one?
1-(5-methylpiperidin-3-yl)prop-2-yn-1-one has a molecular weight of 151.21 g/mol, XLogP of 0.43, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylpiperidin-3-yl)prop-2-yn-1-one is sourced from PubChem (CID 130942510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).