ethane;2-(trichloromethyl)-1H-pyridin-4-one

C8H10Cl3NO — CID 174541352

IUPACethane;2-(trichloromethyl)-1H-pyridin-4-one
SMILESCC.O=c1cc[nH]c(C(Cl)(Cl)Cl)c1
InChIInChI=1S/C6H4Cl3NO.C2H6/c7-6(8,9)5-3-4(11)1-2-10-5;1-2/h1-3H,(H,10,11);1-2H3
InChIKeyLKMUJQWEBQYAMW-UHFFFAOYSA-N
MW242.53 g/mol
LogP3.23
Rot. Bonds

About ethane;2-(trichloromethyl)-1H-pyridin-4-one

ethane;2-(trichloromethyl)-1H-pyridin-4-one (PubChem CID 174541352) has the molecular formula C8H10Cl3NO and a molecular weight of 242.53 g/mol. Its IUPAC name is ethane;2-(trichloromethyl)-1H-pyridin-4-one.

Molecular Properties

Compound Nameethane;2-(trichloromethyl)-1H-pyridin-4-one
PubChem CID174541352
Molecular FormulaC8H10Cl3NO
Molecular Weight242.53 g/mol
Exact Mass240.98
IUPAC Nameethane;2-(trichloromethyl)-1H-pyridin-4-one
SMILESCC.O=c1cc[nH]c(C(Cl)(Cl)Cl)c1
InChIInChI=1S/C6H4Cl3NO.C2H6/c7-6(8,9)5-3-4(11)1-2-10-5;1-2/h1-3H,(H,10,11);1-2H3
InChIKeyLKMUJQWEBQYAMW-UHFFFAOYSA-N
XLogP3.23
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.53
LogP ≤ 53.23
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 ethane;2-(trichloromethyl)-1H-pyridin-4-one?
The IUPAC name of ethane;2-(trichloromethyl)-1H-pyridin-4-one (CID 174541352) is ethane;2-(trichloromethyl)-1H-pyridin-4-one.
What is the SMILES notation for ethane;2-(trichloromethyl)-1H-pyridin-4-one?
The canonical SMILES for ethane;2-(trichloromethyl)-1H-pyridin-4-one is CC.O=c1cc[nH]c(C(Cl)(Cl)Cl)c1.
What is the InChIKey of ethane;2-(trichloromethyl)-1H-pyridin-4-one?
The InChIKey is LKMUJQWEBQYAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4Cl3NO.C2H6/c7-6(8,9)5-3-4(11)1-2-10-5;1-2/h1-3H,(H,10,11);1-2H3.
What are the key properties of ethane;2-(trichloromethyl)-1H-pyridin-4-one?
ethane;2-(trichloromethyl)-1H-pyridin-4-one has a molecular weight of 242.53 g/mol, XLogP of 3.23, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(trichloromethyl)-1H-pyridin-4-one is sourced from PubChem (CID 174541352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).