2,5-dichloro-3-methyl-1H-pyridin-4-one

C6H5Cl2NO — CID 88529218

IUPAC2,5-dichloro-3-methyl-1H-pyridin-4-one
SMILESCc1c(Cl)[nH]cc(Cl)c1=O
InChIInChI=1S/C6H5Cl2NO/c1-3-5(10)4(7)2-9-6(3)8/h2H,1H3,(H,9,10)
InChIKeyHLYUDMJECWTZGN-UHFFFAOYSA-N
MW178.02 g/mol
LogP1.99
Rot. Bonds

About 2,5-dichloro-3-methyl-1H-pyridin-4-one

2,5-dichloro-3-methyl-1H-pyridin-4-one (PubChem CID 88529218) has the molecular formula C6H5Cl2NO and a molecular weight of 178.02 g/mol. Its IUPAC name is 2,5-dichloro-3-methyl-1H-pyridin-4-one.

Molecular Properties

Compound Name2,5-dichloro-3-methyl-1H-pyridin-4-one
PubChem CID88529218
Molecular FormulaC6H5Cl2NO
Molecular Weight178.02 g/mol
Exact Mass176.97
IUPAC Name2,5-dichloro-3-methyl-1H-pyridin-4-one
SMILESCc1c(Cl)[nH]cc(Cl)c1=O
InChIInChI=1S/C6H5Cl2NO/c1-3-5(10)4(7)2-9-6(3)8/h2H,1H3,(H,9,10)
InChIKeyHLYUDMJECWTZGN-UHFFFAOYSA-N
XLogP1.99
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.02
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2,5-dichloro-3-methyl-1H-pyridin-4-one?
The IUPAC name of 2,5-dichloro-3-methyl-1H-pyridin-4-one (CID 88529218) is 2,5-dichloro-3-methyl-1H-pyridin-4-one.
What is the SMILES notation for 2,5-dichloro-3-methyl-1H-pyridin-4-one?
The canonical SMILES for 2,5-dichloro-3-methyl-1H-pyridin-4-one is Cc1c(Cl)[nH]cc(Cl)c1=O.
What is the InChIKey of 2,5-dichloro-3-methyl-1H-pyridin-4-one?
The InChIKey is HLYUDMJECWTZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Cl2NO/c1-3-5(10)4(7)2-9-6(3)8/h2H,1H3,(H,9,10).
What are the key properties of 2,5-dichloro-3-methyl-1H-pyridin-4-one?
2,5-dichloro-3-methyl-1H-pyridin-4-one has a molecular weight of 178.02 g/mol, XLogP of 1.99, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-3-methyl-1H-pyridin-4-one is sourced from PubChem (CID 88529218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).