6-(hydroxymethyl)-5-(3,4,5-trichlorophenyl)-1H-pyridin-2-one

C12H8Cl3NO2 — CID 133092417

IUPAC6-(hydroxymethyl)-5-(3,4,5-trichlorophenyl)-1H-pyridin-2-one
SMILESO=c1ccc(-c2cc(Cl)c(Cl)c(Cl)c2)c(CO)[nH]1
InChIInChI=1S/C12H8Cl3NO2/c13-8-3-6(4-9(14)12(8)15)7-1-2-11(18)16-10(7)5-17/h1-4,17H,5H2,(H,16,18)
InChIKeyINVUSICPYADHDG-UHFFFAOYSA-N
MW304.56 g/mol
LogP3.49
Rot. Bonds2

About 6-(hydroxymethyl)-5-(3,4,5-trichlorophenyl)-1H-pyridin-2-one

6-(hydroxymethyl)-5-(3,4,5-trichlorophenyl)-1H-pyridin-2-one (PubChem CID 133092417) has the molecular formula C12H8Cl3NO2 and a molecular weight of 304.56 g/mol. Its IUPAC name is 6-(hydroxymethyl)-5-(3,4,5-trichlorophenyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name6-(hydroxymethyl)-5-(3,4,5-trichlorophenyl)-1H-pyridin-2-one
PubChem CID133092417
Molecular FormulaC12H8Cl3NO2
Molecular Weight304.56 g/mol
Exact Mass302.96
IUPAC Name6-(hydroxymethyl)-5-(3,4,5-trichlorophenyl)-1H-pyridin-2-one
SMILESO=c1ccc(-c2cc(Cl)c(Cl)c(Cl)c2)c(CO)[nH]1
InChIInChI=1S/C12H8Cl3NO2/c13-8-3-6(4-9(14)12(8)15)7-1-2-11(18)16-10(7)5-17/h1-4,17H,5H2,(H,16,18)
InChIKeyINVUSICPYADHDG-UHFFFAOYSA-N
XLogP3.49
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.56
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(hydroxymethyl)-5-(3,4,5-trichlorophenyl)-1H-pyridin-2-one?
The IUPAC name of 6-(hydroxymethyl)-5-(3,4,5-trichlorophenyl)-1H-pyridin-2-one (CID 133092417) is 6-(hydroxymethyl)-5-(3,4,5-trichlorophenyl)-1H-pyridin-2-one.
What is the SMILES notation for 6-(hydroxymethyl)-5-(3,4,5-trichlorophenyl)-1H-pyridin-2-one?
The canonical SMILES for 6-(hydroxymethyl)-5-(3,4,5-trichlorophenyl)-1H-pyridin-2-one is O=c1ccc(-c2cc(Cl)c(Cl)c(Cl)c2)c(CO)[nH]1.
What is the InChIKey of 6-(hydroxymethyl)-5-(3,4,5-trichlorophenyl)-1H-pyridin-2-one?
The InChIKey is INVUSICPYADHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl3NO2/c13-8-3-6(4-9(14)12(8)15)7-1-2-11(18)16-10(7)5-17/h1-4,17H,5H2,(H,16,18).
What are the key properties of 6-(hydroxymethyl)-5-(3,4,5-trichlorophenyl)-1H-pyridin-2-one?
6-(hydroxymethyl)-5-(3,4,5-trichlorophenyl)-1H-pyridin-2-one has a molecular weight of 304.56 g/mol, XLogP of 3.49, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)-5-(3,4,5-trichlorophenyl)-1H-pyridin-2-one is sourced from PubChem (CID 133092417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).