1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)but-2-yn-1-one

C10H13NO — CID 15048515

IUPAC1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)but-2-yn-1-one
SMILESCC#CC(=O)C1=CCCN(C)C1
InChIInChI=1S/C10H13NO/c1-3-5-10(12)9-6-4-7-11(2)8-9/h6H,4,7-8H2,1-2H3
InChIKeyBBMUMNIMUSBUKX-UHFFFAOYSA-N
MW163.22 g/mol
LogP0.84
Rot. Bonds1

About 1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)but-2-yn-1-one

1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)but-2-yn-1-one (PubChem CID 15048515) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is 1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)but-2-yn-1-one.

Molecular Properties

Compound Name1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)but-2-yn-1-one
PubChem CID15048515
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)but-2-yn-1-one
SMILESCC#CC(=O)C1=CCCN(C)C1
InChIInChI=1S/C10H13NO/c1-3-5-10(12)9-6-4-7-11(2)8-9/h6H,4,7-8H2,1-2H3
InChIKeyBBMUMNIMUSBUKX-UHFFFAOYSA-N
XLogP0.84
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 50.84
H-Bond Donors ≤ 50
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-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)but-2-yn-1-one?
The IUPAC name of 1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)but-2-yn-1-one (CID 15048515) is 1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)but-2-yn-1-one.
What is the SMILES notation for 1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)but-2-yn-1-one?
The canonical SMILES for 1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)but-2-yn-1-one is CC#CC(=O)C1=CCCN(C)C1.
What is the InChIKey of 1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)but-2-yn-1-one?
The InChIKey is BBMUMNIMUSBUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO/c1-3-5-10(12)9-6-4-7-11(2)8-9/h6H,4,7-8H2,1-2H3.
What are the key properties of 1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)but-2-yn-1-one?
1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)but-2-yn-1-one has a molecular weight of 163.22 g/mol, XLogP of 0.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)but-2-yn-1-one is sourced from PubChem (CID 15048515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).