3-(trichloromethyl)-1H-pyridin-4-one

C6H4Cl3NO — CID 54229316

IUPAC3-(trichloromethyl)-1H-pyridin-4-one
SMILESO=c1cc[nH]cc1C(Cl)(Cl)Cl
InChIInChI=1S/C6H4Cl3NO/c7-6(8,9)4-3-10-2-1-5(4)11/h1-3H,(H,10,11)
InChIKeyHFUZHXYBPVOUAO-UHFFFAOYSA-N
MW212.46 g/mol
LogP2.20
Rot. Bonds

About 3-(trichloromethyl)-1H-pyridin-4-one

3-(trichloromethyl)-1H-pyridin-4-one (PubChem CID 54229316) has the molecular formula C6H4Cl3NO and a molecular weight of 212.46 g/mol. Its IUPAC name is 3-(trichloromethyl)-1H-pyridin-4-one.

Molecular Properties

Compound Name3-(trichloromethyl)-1H-pyridin-4-one
PubChem CID54229316
Molecular FormulaC6H4Cl3NO
Molecular Weight212.46 g/mol
Exact Mass210.94
IUPAC Name3-(trichloromethyl)-1H-pyridin-4-one
SMILESO=c1cc[nH]cc1C(Cl)(Cl)Cl
InChIInChI=1S/C6H4Cl3NO/c7-6(8,9)4-3-10-2-1-5(4)11/h1-3H,(H,10,11)
InChIKeyHFUZHXYBPVOUAO-UHFFFAOYSA-N
XLogP2.20
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.46
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(trichloromethyl)-1H-pyridin-4-one?
The IUPAC name of 3-(trichloromethyl)-1H-pyridin-4-one (CID 54229316) is 3-(trichloromethyl)-1H-pyridin-4-one.
What is the SMILES notation for 3-(trichloromethyl)-1H-pyridin-4-one?
The canonical SMILES for 3-(trichloromethyl)-1H-pyridin-4-one is O=c1cc[nH]cc1C(Cl)(Cl)Cl.
What is the InChIKey of 3-(trichloromethyl)-1H-pyridin-4-one?
The InChIKey is HFUZHXYBPVOUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4Cl3NO/c7-6(8,9)4-3-10-2-1-5(4)11/h1-3H,(H,10,11).
What are the key properties of 3-(trichloromethyl)-1H-pyridin-4-one?
3-(trichloromethyl)-1H-pyridin-4-one has a molecular weight of 212.46 g/mol, XLogP of 2.20, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trichloromethyl)-1H-pyridin-4-one is sourced from PubChem (CID 54229316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).