1-(2,6-dichloro-3-pyridinyl)ethanone

C7H5Cl2NO — CID 53402463

IUPAC1-(2,6-dichloro-3-pyridinyl)ethanone
SMILESCC(=O)c1ccc(Cl)nc1Cl
InChIInChI=1S/C7H5Cl2NO/c1-4(11)5-2-3-6(8)10-7(5)9/h2-3H,1H3
InChIKeyXOEFQKGFPDZVKF-UHFFFAOYSA-N
MW190.03 g/mol
LogP2.59
Rot. Bonds1

About 1-(2,6-dichloro-3-pyridinyl)ethanone

1-(2,6-dichloro-3-pyridinyl)ethanone (PubChem CID 53402463) has the molecular formula C7H5Cl2NO and a molecular weight of 190.03 g/mol. Its IUPAC name is 1-(2,6-dichloro-3-pyridinyl)ethanone.

Molecular Properties

Compound Name1-(2,6-dichloro-3-pyridinyl)ethanone
PubChem CID53402463
Molecular FormulaC7H5Cl2NO
Molecular Weight190.03 g/mol
Exact Mass188.97
IUPAC Name1-(2,6-dichloro-3-pyridinyl)ethanone
SMILESCC(=O)c1ccc(Cl)nc1Cl
InChIInChI=1S/C7H5Cl2NO/c1-4(11)5-2-3-6(8)10-7(5)9/h2-3H,1H3
InChIKeyXOEFQKGFPDZVKF-UHFFFAOYSA-N
XLogP2.59
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.03
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichloro-3-pyridinyl)ethanone?
The IUPAC name of 1-(2,6-dichloro-3-pyridinyl)ethanone (CID 53402463) is 1-(2,6-dichloro-3-pyridinyl)ethanone.
What is the SMILES notation for 1-(2,6-dichloro-3-pyridinyl)ethanone?
The canonical SMILES for 1-(2,6-dichloro-3-pyridinyl)ethanone is CC(=O)c1ccc(Cl)nc1Cl.
What is the InChIKey of 1-(2,6-dichloro-3-pyridinyl)ethanone?
The InChIKey is XOEFQKGFPDZVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Cl2NO/c1-4(11)5-2-3-6(8)10-7(5)9/h2-3H,1H3.
What are the key properties of 1-(2,6-dichloro-3-pyridinyl)ethanone?
1-(2,6-dichloro-3-pyridinyl)ethanone has a molecular weight of 190.03 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichloro-3-pyridinyl)ethanone is sourced from PubChem (CID 53402463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).