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

C9H9Cl2NO — CID 131042118

IUPAC1-(4,5-dichloro-3,6-dihydro-2H-pyridin-1-yl)but-2-yn-1-one
SMILESCC#CC(=O)N1CCC(Cl)=C(Cl)C1
InChIInChI=1S/C9H9Cl2NO/c1-2-3-9(13)12-5-4-7(10)8(11)6-12/h4-6H2,1H3
InChIKeyAMFILLVFLROKPY-UHFFFAOYSA-N
MW218.08 g/mol
LogP1.93
Rot. Bonds

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 Name1-(4,5-dichloro-3,6-dihydro-2H-pyridin-1-yl)but-2-yn-1-one
PubChem CID131042118
Molecular FormulaC9H9Cl2NO
Molecular Weight218.08 g/mol
Exact Mass217.01
IUPAC Name1-(4,5-dichloro-3,6-dihydro-2H-pyridin-1-yl)but-2-yn-1-one
SMILESCC#CC(=O)N1CCC(Cl)=C(Cl)C1
InChIInChI=1S/C9H9Cl2NO/c1-2-3-9(13)12-5-4-7(10)8(11)6-12/h4-6H2,1H3
InChIKeyAMFILLVFLROKPY-UHFFFAOYSA-N
XLogP1.93
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.08
LogP ≤ 51.93
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-(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).