1-(2-chloro-6-methyl-4-pyridinyl)ethanone

C8H8ClNO — CID 18715035

IUPAC1-(2-chloro-6-methyl-4-pyridinyl)ethanone
SMILESCC(=O)c1cc(C)nc(Cl)c1
InChIInChI=1S/C8H8ClNO/c1-5-3-7(6(2)11)4-8(9)10-5/h3-4H,1-2H3
InChIKeyNGAADBYBVYLBRT-UHFFFAOYSA-N
MW169.61 g/mol
LogP2.25
Rot. Bonds1

About 1-(2-chloro-6-methyl-4-pyridinyl)ethanone

1-(2-chloro-6-methyl-4-pyridinyl)ethanone (PubChem CID 18715035) has the molecular formula C8H8ClNO and a molecular weight of 169.61 g/mol. Its IUPAC name is 1-(2-chloro-6-methyl-4-pyridinyl)ethanone.

Molecular Properties

Compound Name1-(2-chloro-6-methyl-4-pyridinyl)ethanone
PubChem CID18715035
Molecular FormulaC8H8ClNO
Molecular Weight169.61 g/mol
Exact Mass169.03
IUPAC Name1-(2-chloro-6-methyl-4-pyridinyl)ethanone
SMILESCC(=O)c1cc(C)nc(Cl)c1
InChIInChI=1S/C8H8ClNO/c1-5-3-7(6(2)11)4-8(9)10-5/h3-4H,1-2H3
InChIKeyNGAADBYBVYLBRT-UHFFFAOYSA-N
XLogP2.25
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.61
LogP ≤ 52.25
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-chloro-6-methyl-4-pyridinyl)ethanone?
The IUPAC name of 1-(2-chloro-6-methyl-4-pyridinyl)ethanone (CID 18715035) is 1-(2-chloro-6-methyl-4-pyridinyl)ethanone.
What is the SMILES notation for 1-(2-chloro-6-methyl-4-pyridinyl)ethanone?
The canonical SMILES for 1-(2-chloro-6-methyl-4-pyridinyl)ethanone is CC(=O)c1cc(C)nc(Cl)c1.
What is the InChIKey of 1-(2-chloro-6-methyl-4-pyridinyl)ethanone?
The InChIKey is NGAADBYBVYLBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO/c1-5-3-7(6(2)11)4-8(9)10-5/h3-4H,1-2H3.
What are the key properties of 1-(2-chloro-6-methyl-4-pyridinyl)ethanone?
1-(2-chloro-6-methyl-4-pyridinyl)ethanone has a molecular weight of 169.61 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-methyl-4-pyridinyl)ethanone is sourced from PubChem (CID 18715035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).