1-(3,5-dichloro-2-pyridinyl)pent-4-yn-1-one

C10H7Cl2NO — CID 79786948

IUPAC1-(3,5-dichloro-2-pyridinyl)pent-4-yn-1-one
SMILESC#CCCC(=O)c1ncc(Cl)cc1Cl
InChIInChI=1S/C10H7Cl2NO/c1-2-3-4-9(14)10-8(12)5-7(11)6-13-10/h1,5-6H,3-4H2
InChIKeyLNCHFFCPIYKHJP-UHFFFAOYSA-N
MW228.08 g/mol
LogP2.98
Rot. Bonds3

About 1-(3,5-dichloro-2-pyridinyl)pent-4-yn-1-one

1-(3,5-dichloro-2-pyridinyl)pent-4-yn-1-one (PubChem CID 79786948) has the molecular formula C10H7Cl2NO and a molecular weight of 228.08 g/mol. Its IUPAC name is 1-(3,5-dichloro-2-pyridinyl)pent-4-yn-1-one.

Molecular Properties

Compound Name1-(3,5-dichloro-2-pyridinyl)pent-4-yn-1-one
PubChem CID79786948
Molecular FormulaC10H7Cl2NO
Molecular Weight228.08 g/mol
Exact Mass226.99
IUPAC Name1-(3,5-dichloro-2-pyridinyl)pent-4-yn-1-one
SMILESC#CCCC(=O)c1ncc(Cl)cc1Cl
InChIInChI=1S/C10H7Cl2NO/c1-2-3-4-9(14)10-8(12)5-7(11)6-13-10/h1,5-6H,3-4H2
InChIKeyLNCHFFCPIYKHJP-UHFFFAOYSA-N
XLogP2.98
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.08
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3,5-dichloro-2-pyridinyl)-4-oxobutanoic acid
CID 79780666
1-(3,5-dichloro-2-pyridinyl)pentane-1,4-dione
CID 165000552
1-(3,5-dichloro-2-pyridinyl)decan-1-one
CID 79786254
1-(3,5-dichloro-2-pyridinyl)-3-thiophen-2-ylpropan-1-one
CID 79786683
1-(2-chlorophenyl)pent-4-yn-1-one
CID 63656903
cyclopropyl-(3,5-dichloro-2-pyridinyl)methanone
CID 79786695
1-(2,6-dichlorophenyl)pent-4-yn-1-one
CID 114972777
1-(3,5-dichloro-2-pyridinyl)-2-(oxan-4-yl)ethanone
CID 79785846
1-(3,5-dichloro-2-pyridinyl)-2-(4-fluoro-3-methylphenyl)ethanone
CID 160693178
1-(3,5-dichloro-2-pyridinyl)-2-(4-fluoro-2-methylphenyl)ethanone
CID 114347309
1-(3-amino-2-pyridinyl)pent-4-yn-1-one
CID 116613875
1-(3-bromo-4-chlorophenyl)pent-4-yn-1-one
CID 115565804

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichloro-2-pyridinyl)pent-4-yn-1-one?
The IUPAC name of 1-(3,5-dichloro-2-pyridinyl)pent-4-yn-1-one (CID 79786948) is 1-(3,5-dichloro-2-pyridinyl)pent-4-yn-1-one.
What is the SMILES notation for 1-(3,5-dichloro-2-pyridinyl)pent-4-yn-1-one?
The canonical SMILES for 1-(3,5-dichloro-2-pyridinyl)pent-4-yn-1-one is C#CCCC(=O)c1ncc(Cl)cc1Cl.
What is the InChIKey of 1-(3,5-dichloro-2-pyridinyl)pent-4-yn-1-one?
The InChIKey is LNCHFFCPIYKHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl2NO/c1-2-3-4-9(14)10-8(12)5-7(11)6-13-10/h1,5-6H,3-4H2.
What are the key properties of 1-(3,5-dichloro-2-pyridinyl)pent-4-yn-1-one?
1-(3,5-dichloro-2-pyridinyl)pent-4-yn-1-one has a molecular weight of 228.08 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichloro-2-pyridinyl)pent-4-yn-1-one is sourced from PubChem (CID 79786948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).