1-(4,5-dichloro-3,6-dihydro-2H-pyridin-1-yl)but-2-yn-1-one

C₉H₉Cl₂NO — CID 131042118

About 1-(4,5-dichloro-3,6-dihydro-2H-pyridin-1-yl)but-2-yn-1-one

1-(4,5-dichloro-3,6-dihydro-2H-pyridin-1-yl)but-2-yn-1-one (PubChem CID 131042118) has the molecular formula C₉H₉Cl₂NO and a molecular weight of 218.08 g/mol. Its IUPAC name is 1-(4,5-dichloro-3,6-dihydro-2H-pyridin-1-yl)but-2-yn-1-one.

Molecular Properties

• Compound Name: 1-(4,5-dichloro-3,6-dihydro-2H-pyridin-1-yl)but-2-yn-1-one
• PubChem CID: 131042118
• Molecular Formula: C₉H₉Cl₂NO
• Molecular Weight: 218.08 g/mol
• Exact Mass: 217.01
• IUPAC Name: 1-(4,5-dichloro-3,6-dihydro-2H-pyridin-1-yl)but-2-yn-1-one
• SMILES: CC#CC(=O)N1CCC(Cl)=C(Cl)C1
• InChI: InChI=1S/C9H9Cl2NO/c1-2-3-9(13)12-5-4-7(10)8(11)6-12/h4-6H2,1H3
• InChIKey: AMFILLVFLROKPY-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 20.31 Ų
• H-Bond Acceptors: 1
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	218.08
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dichloro-3,6-dihydro-2H-pyridin-1-yl)but-2-yn-1-one?

The IUPAC name of 1-(4,5-dichloro-3,6-dihydro-2H-pyridin-1-yl)but-2-yn-1-one (CID 131042118) is 1-(4,5-dichloro-3,6-dihydro-2H-pyridin-1-yl)but-2-yn-1-one.

What is the SMILES notation for 1-(4,5-dichloro-3,6-dihydro-2H-pyridin-1-yl)but-2-yn-1-one?

The canonical SMILES for 1-(4,5-dichloro-3,6-dihydro-2H-pyridin-1-yl)but-2-yn-1-one is CC#CC(=O)N1CCC(Cl)=C(Cl)C1.

What is the InChIKey of 1-(4,5-dichloro-3,6-dihydro-2H-pyridin-1-yl)but-2-yn-1-one?

The InChIKey is AMFILLVFLROKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2NO/c1-2-3-9(13)12-5-4-7(10)8(11)6-12/h4-6H2,1H3.

What are the key properties of 1-(4,5-dichloro-3,6-dihydro-2H-pyridin-1-yl)but-2-yn-1-one?

1-(4,5-dichloro-3,6-dihydro-2H-pyridin-1-yl)but-2-yn-1-one has a molecular weight of 218.08 g/mol, XLogP of 1.93, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4,5-dichloro-3,6-dihydro-2H-pyridin-1-yl)but-2-yn-1-one is sourced from PubChem (CID 131042118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 131042118 — identifiers, structure, computed properties (public domain)

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