2-oxo-3-(2,4,5-trichlorophenyl)-1H-pyridine-4-carbaldehyde

C12H6Cl3NO2 — CID 133091384

IUPAC2-oxo-3-(2,4,5-trichlorophenyl)-1H-pyridine-4-carbaldehyde
SMILESO=Cc1cc[nH]c(=O)c1-c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C12H6Cl3NO2/c13-8-4-10(15)9(14)3-7(8)11-6(5-17)1-2-16-12(11)18/h1-5H,(H,16,18)
InChIKeyWVTFMPDTAVBORA-UHFFFAOYSA-N
MW302.54 g/mol
LogP3.81
Rot. Bonds2

About 2-oxo-3-(2,4,5-trichlorophenyl)-1H-pyridine-4-carbaldehyde

2-oxo-3-(2,4,5-trichlorophenyl)-1H-pyridine-4-carbaldehyde (PubChem CID 133091384) has the molecular formula C12H6Cl3NO2 and a molecular weight of 302.54 g/mol. Its IUPAC name is 2-oxo-3-(2,4,5-trichlorophenyl)-1H-pyridine-4-carbaldehyde.

Molecular Properties

Compound Name2-oxo-3-(2,4,5-trichlorophenyl)-1H-pyridine-4-carbaldehyde
PubChem CID133091384
Molecular FormulaC12H6Cl3NO2
Molecular Weight302.54 g/mol
Exact Mass300.95
IUPAC Name2-oxo-3-(2,4,5-trichlorophenyl)-1H-pyridine-4-carbaldehyde
SMILESO=Cc1cc[nH]c(=O)c1-c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C12H6Cl3NO2/c13-8-4-10(15)9(14)3-7(8)11-6(5-17)1-2-16-12(11)18/h1-5H,(H,16,18)
InChIKeyWVTFMPDTAVBORA-UHFFFAOYSA-N
XLogP3.81
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.54
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-3-(2,4,5-trichlorophenyl)-1H-pyridine-4-carbaldehyde?
The IUPAC name of 2-oxo-3-(2,4,5-trichlorophenyl)-1H-pyridine-4-carbaldehyde (CID 133091384) is 2-oxo-3-(2,4,5-trichlorophenyl)-1H-pyridine-4-carbaldehyde.
What is the SMILES notation for 2-oxo-3-(2,4,5-trichlorophenyl)-1H-pyridine-4-carbaldehyde?
The canonical SMILES for 2-oxo-3-(2,4,5-trichlorophenyl)-1H-pyridine-4-carbaldehyde is O=Cc1cc[nH]c(=O)c1-c1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 2-oxo-3-(2,4,5-trichlorophenyl)-1H-pyridine-4-carbaldehyde?
The InChIKey is WVTFMPDTAVBORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl3NO2/c13-8-4-10(15)9(14)3-7(8)11-6(5-17)1-2-16-12(11)18/h1-5H,(H,16,18).
What are the key properties of 2-oxo-3-(2,4,5-trichlorophenyl)-1H-pyridine-4-carbaldehyde?
2-oxo-3-(2,4,5-trichlorophenyl)-1H-pyridine-4-carbaldehyde has a molecular weight of 302.54 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-3-(2,4,5-trichlorophenyl)-1H-pyridine-4-carbaldehyde is sourced from PubChem (CID 133091384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).