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

C12H8Cl3NO2 — CID 133092649

IUPAC5-(hydroxymethyl)-3-(2,3,6-trichlorophenyl)-1H-pyridin-2-one
SMILESO=c1[nH]cc(CO)cc1-c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C12H8Cl3NO2/c13-8-1-2-9(14)11(15)10(8)7-3-6(5-17)4-16-12(7)18/h1-4,17H,5H2,(H,16,18)
InChIKeyFENQUTNCILDPMC-UHFFFAOYSA-N
MW304.56 g/mol
LogP3.49
Rot. Bonds2

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

5-(hydroxymethyl)-3-(2,3,6-trichlorophenyl)-1H-pyridin-2-one (PubChem CID 133092649) has the molecular formula C12H8Cl3NO2 and a molecular weight of 304.56 g/mol. Its IUPAC name is 5-(hydroxymethyl)-3-(2,3,6-trichlorophenyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name5-(hydroxymethyl)-3-(2,3,6-trichlorophenyl)-1H-pyridin-2-one
PubChem CID133092649
Molecular FormulaC12H8Cl3NO2
Molecular Weight304.56 g/mol
Exact Mass302.96
IUPAC Name5-(hydroxymethyl)-3-(2,3,6-trichlorophenyl)-1H-pyridin-2-one
SMILESO=c1[nH]cc(CO)cc1-c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C12H8Cl3NO2/c13-8-1-2-9(14)11(15)10(8)7-3-6(5-17)4-16-12(7)18/h1-4,17H,5H2,(H,16,18)
InChIKeyFENQUTNCILDPMC-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_1', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-3-(2,3,6-trichlorophenyl)-1H-pyridin-2-one
CID 133092539
3-(2,4-dichlorophenyl)-5-(hydroxymethyl)-1H-pyridin-2-one
CID 133093059
5-chloro-4-(2,3,6-trichlorophenyl)-1H-pyridin-2-one
CID 133092530
[5,6-bis(2,3,6-trichlorophenyl)-3-pyridinyl]methanol
CID 134637224
2-[6-oxo-5-(2,3,5-trichlorophenyl)-1H-pyridin-3-yl]acetic acid
CID 133092620
[3-chloro-5-(2,3,6-trichlorophenyl)phenyl]methanol
CID 134628956
3,5-bis(2,3,4,5,6-pentachlorophenyl)-1H-pyridin-2-one
CID 133092089
3-(2,6-dichlorophenyl)-5-fluoro-1H-pyridin-2-one
CID 133092688
2-(6-oxo-5-phenyl-1H-pyridin-3-yl)acetic acid
CID 131870509
5-(2,6-dichlorophenyl)-6-oxo-1H-pyridine-3-carbaldehyde
CID 133092724
5-(2,3,6-trichlorophenyl)-1H-pyridin-2-one
CID 133092614
5-(hydroxymethyl)-3-[3-(trifluoromethoxy)phenyl]-1H-pyridin-2-one
CID 133091674

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-3-(2,3,6-trichlorophenyl)-1H-pyridin-2-one?
The IUPAC name of 5-(hydroxymethyl)-3-(2,3,6-trichlorophenyl)-1H-pyridin-2-one (CID 133092649) is 5-(hydroxymethyl)-3-(2,3,6-trichlorophenyl)-1H-pyridin-2-one.
What is the SMILES notation for 5-(hydroxymethyl)-3-(2,3,6-trichlorophenyl)-1H-pyridin-2-one?
The canonical SMILES for 5-(hydroxymethyl)-3-(2,3,6-trichlorophenyl)-1H-pyridin-2-one is O=c1[nH]cc(CO)cc1-c1c(Cl)ccc(Cl)c1Cl.
What is the InChIKey of 5-(hydroxymethyl)-3-(2,3,6-trichlorophenyl)-1H-pyridin-2-one?
The InChIKey is FENQUTNCILDPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl3NO2/c13-8-1-2-9(14)11(15)10(8)7-3-6(5-17)4-16-12(7)18/h1-4,17H,5H2,(H,16,18).
What are the key properties of 5-(hydroxymethyl)-3-(2,3,6-trichlorophenyl)-1H-pyridin-2-one?
5-(hydroxymethyl)-3-(2,3,6-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 5-(hydroxymethyl)-3-(2,3,6-trichlorophenyl)-1H-pyridin-2-one is sourced from PubChem (CID 133092649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).