methyl 2-(2,3,4-trichlorophenyl)pyridine-4-carboxylate

C13H8Cl3NO2 — CID 134636687

IUPACmethyl 2-(2,3,4-trichlorophenyl)pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(-c2ccc(Cl)c(Cl)c2Cl)c1
InChIInChI=1S/C13H8Cl3NO2/c1-19-13(18)7-4-5-17-10(6-7)8-2-3-9(14)12(16)11(8)15/h2-6H,1H3
InChIKeyLIRHHVGQXQFXSJ-UHFFFAOYSA-N
MW316.57 g/mol
LogP4.50
Rot. Bonds2

About methyl 2-(2,3,4-trichlorophenyl)pyridine-4-carboxylate

methyl 2-(2,3,4-trichlorophenyl)pyridine-4-carboxylate (PubChem CID 134636687) has the molecular formula C13H8Cl3NO2 and a molecular weight of 316.57 g/mol. Its IUPAC name is methyl 2-(2,3,4-trichlorophenyl)pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2,3,4-trichlorophenyl)pyridine-4-carboxylate
PubChem CID134636687
Molecular FormulaC13H8Cl3NO2
Molecular Weight316.57 g/mol
Exact Mass314.96
IUPAC Namemethyl 2-(2,3,4-trichlorophenyl)pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(-c2ccc(Cl)c(Cl)c2Cl)c1
InChIInChI=1S/C13H8Cl3NO2/c1-19-13(18)7-4-5-17-10(6-7)8-2-3-9(14)12(16)11(8)15/h2-6H,1H3
InChIKeyLIRHHVGQXQFXSJ-UHFFFAOYSA-N
XLogP4.50
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.57
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl 2-(2,3,4-trichlorophenyl)pyridine-4-carboxylate?
The IUPAC name of methyl 2-(2,3,4-trichlorophenyl)pyridine-4-carboxylate (CID 134636687) is methyl 2-(2,3,4-trichlorophenyl)pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-(2,3,4-trichlorophenyl)pyridine-4-carboxylate?
The canonical SMILES for methyl 2-(2,3,4-trichlorophenyl)pyridine-4-carboxylate is COC(=O)c1ccnc(-c2ccc(Cl)c(Cl)c2Cl)c1.
What is the InChIKey of methyl 2-(2,3,4-trichlorophenyl)pyridine-4-carboxylate?
The InChIKey is LIRHHVGQXQFXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl3NO2/c1-19-13(18)7-4-5-17-10(6-7)8-2-3-9(14)12(16)11(8)15/h2-6H,1H3.
What are the key properties of methyl 2-(2,3,4-trichlorophenyl)pyridine-4-carboxylate?
methyl 2-(2,3,4-trichlorophenyl)pyridine-4-carboxylate has a molecular weight of 316.57 g/mol, XLogP of 4.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,3,4-trichlorophenyl)pyridine-4-carboxylate is sourced from PubChem (CID 134636687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).