3,5-bis(2,3,4,5,6-pentachlorophenyl)-1H-pyridin-2-one

C17H3Cl10NO — CID 133092089

IUPAC3,5-bis(2,3,4,5,6-pentachlorophenyl)-1H-pyridin-2-one
SMILESO=c1[nH]cc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)cc1-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C17H3Cl10NO/c18-7-5(8(19)12(23)15(26)11(7)22)3-1-4(17(29)28-2-3)6-9(20)13(24)16(27)14(25)10(6)21/h1-2H,(H,28,29)
InChIKeyHKTXAOXTLFCCAU-UHFFFAOYSA-N
MW591.75 g/mol
LogP10.24
Rot. Bonds2

About 3,5-bis(2,3,4,5,6-pentachlorophenyl)-1H-pyridin-2-one

3,5-bis(2,3,4,5,6-pentachlorophenyl)-1H-pyridin-2-one (PubChem CID 133092089) has the molecular formula C17H3Cl10NO and a molecular weight of 591.75 g/mol. Its IUPAC name is 3,5-bis(2,3,4,5,6-pentachlorophenyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name3,5-bis(2,3,4,5,6-pentachlorophenyl)-1H-pyridin-2-one
PubChem CID133092089
Molecular FormulaC17H3Cl10NO
Molecular Weight591.75 g/mol
Exact Mass586.71
IUPAC Name3,5-bis(2,3,4,5,6-pentachlorophenyl)-1H-pyridin-2-one
SMILESO=c1[nH]cc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)cc1-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C17H3Cl10NO/c18-7-5(8(19)12(23)15(26)11(7)22)3-1-4(17(29)28-2-3)6-9(20)13(24)16(27)14(25)10(6)21/h1-2H,(H,28,29)
InChIKeyHKTXAOXTLFCCAU-UHFFFAOYSA-N
XLogP10.24
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.75
LogP ≤ 510.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-nitro-5-(2,3,4,5,6-pentachlorophenyl)-1H-pyridin-2-one
CID 133092130
3,5-bis(2,3-dichlorophenyl)-1H-pyridin-2-one
CID 133092457
5-fluoro-3-(2,3,6-trichlorophenyl)-1H-pyridin-2-one
CID 133092539
5-(hydroxymethyl)-3-(2,3,6-trichlorophenyl)-1H-pyridin-2-one
CID 133092649
3-(2,6-dichlorophenyl)-5-fluoro-1H-pyridin-2-one
CID 133092688
5-fluoro-4-(2,3,4,5,6-pentachlorophenyl)-1H-pyridin-2-one
CID 133092111
3-nitro-5-(2,4,6-trichlorophenyl)-1H-pyridin-2-one
CID 133092307
5-(2,6-dichlorophenyl)-2-oxo-1H-pyridine-3-carbaldehyde
CID 133092727
5-(2,6-dichlorophenyl)-6-oxo-1H-pyridine-3-carbaldehyde
CID 133092724
3-methyl-5-(2,4,6-trimethylphenyl)-1H-pyridin-2-one
CID 83130898
3,5-dipyridin-4-yl-1H-pyridin-2-one
CID 46316548
1,2,3,4,5,6,7-heptachlorobiphenylene
CID 101459964

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(2,3,4,5,6-pentachlorophenyl)-1H-pyridin-2-one?
The IUPAC name of 3,5-bis(2,3,4,5,6-pentachlorophenyl)-1H-pyridin-2-one (CID 133092089) is 3,5-bis(2,3,4,5,6-pentachlorophenyl)-1H-pyridin-2-one.
What is the SMILES notation for 3,5-bis(2,3,4,5,6-pentachlorophenyl)-1H-pyridin-2-one?
The canonical SMILES for 3,5-bis(2,3,4,5,6-pentachlorophenyl)-1H-pyridin-2-one is O=c1[nH]cc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)cc1-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of 3,5-bis(2,3,4,5,6-pentachlorophenyl)-1H-pyridin-2-one?
The InChIKey is HKTXAOXTLFCCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H3Cl10NO/c18-7-5(8(19)12(23)15(26)11(7)22)3-1-4(17(29)28-2-3)6-9(20)13(24)16(27)14(25)10(6)21/h1-2H,(H,28,29).
What are the key properties of 3,5-bis(2,3,4,5,6-pentachlorophenyl)-1H-pyridin-2-one?
3,5-bis(2,3,4,5,6-pentachlorophenyl)-1H-pyridin-2-one has a molecular weight of 591.75 g/mol, XLogP of 10.24, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(2,3,4,5,6-pentachlorophenyl)-1H-pyridin-2-one is sourced from PubChem (CID 133092089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).