(2,6-dichlorophenyl)methyl 2-chloropyridine-3-carboxylate

C13H8Cl3NO2 — CID 2367951

IUPAC(2,6-dichlorophenyl)methyl 2-chloropyridine-3-carboxylate
SMILESO=C(OCc1c(Cl)cccc1Cl)c1cccnc1Cl
InChIInChI=1S/C13H8Cl3NO2/c14-10-4-1-5-11(15)9(10)7-19-13(18)8-3-2-6-17-12(8)16/h1-6H,7H2
InChIKeyPXQRQSCNXOMYLZ-UHFFFAOYSA-N
MW316.57 g/mol
LogP4.40
Rot. Bonds3

About (2,6-dichlorophenyl)methyl 2-chloropyridine-3-carboxylate

(2,6-dichlorophenyl)methyl 2-chloropyridine-3-carboxylate (PubChem CID 2367951) has the molecular formula C13H8Cl3NO2 and a molecular weight of 316.57 g/mol. Its IUPAC name is (2,6-dichlorophenyl)methyl 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name(2,6-dichlorophenyl)methyl 2-chloropyridine-3-carboxylate
PubChem CID2367951
Molecular FormulaC13H8Cl3NO2
Molecular Weight316.57 g/mol
Exact Mass314.96
IUPAC Name(2,6-dichlorophenyl)methyl 2-chloropyridine-3-carboxylate
SMILESO=C(OCc1c(Cl)cccc1Cl)c1cccnc1Cl
InChIInChI=1S/C13H8Cl3NO2/c14-10-4-1-5-11(15)9(10)7-19-13(18)8-3-2-6-17-12(8)16/h1-6H,7H2
InChIKeyPXQRQSCNXOMYLZ-UHFFFAOYSA-N
XLogP4.40
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.57
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,6-dichlorophenyl)methyl 2-chloropyridine-3-carboxylate?
The IUPAC name of (2,6-dichlorophenyl)methyl 2-chloropyridine-3-carboxylate (CID 2367951) is (2,6-dichlorophenyl)methyl 2-chloropyridine-3-carboxylate.
What is the SMILES notation for (2,6-dichlorophenyl)methyl 2-chloropyridine-3-carboxylate?
The canonical SMILES for (2,6-dichlorophenyl)methyl 2-chloropyridine-3-carboxylate is O=C(OCc1c(Cl)cccc1Cl)c1cccnc1Cl.
What is the InChIKey of (2,6-dichlorophenyl)methyl 2-chloropyridine-3-carboxylate?
The InChIKey is PXQRQSCNXOMYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl3NO2/c14-10-4-1-5-11(15)9(10)7-19-13(18)8-3-2-6-17-12(8)16/h1-6H,7H2.
What are the key properties of (2,6-dichlorophenyl)methyl 2-chloropyridine-3-carboxylate?
(2,6-dichlorophenyl)methyl 2-chloropyridine-3-carboxylate has a molecular weight of 316.57 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dichlorophenyl)methyl 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 2367951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).