(4-methoxyphenyl) 5,6-dichloropyridine-3-carboxylate

C13H9Cl2NO3 — CID 8881479

IUPAC(4-methoxyphenyl) 5,6-dichloropyridine-3-carboxylate
SMILESCOc1ccc(OC(=O)c2cnc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C13H9Cl2NO3/c1-18-9-2-4-10(5-3-9)19-13(17)8-6-11(14)12(15)16-7-8/h2-7H,1H3
InChIKeyNRBJBYUDBDJYJS-UHFFFAOYSA-N
MW298.13 g/mol
LogP3.62
Rot. Bonds3

About (4-methoxyphenyl) 5,6-dichloropyridine-3-carboxylate

(4-methoxyphenyl) 5,6-dichloropyridine-3-carboxylate (PubChem CID 8881479) has the molecular formula C13H9Cl2NO3 and a molecular weight of 298.13 g/mol. Its IUPAC name is (4-methoxyphenyl) 5,6-dichloropyridine-3-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl) 5,6-dichloropyridine-3-carboxylate
PubChem CID8881479
Molecular FormulaC13H9Cl2NO3
Molecular Weight298.13 g/mol
Exact Mass297.00
IUPAC Name(4-methoxyphenyl) 5,6-dichloropyridine-3-carboxylate
SMILESCOc1ccc(OC(=O)c2cnc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C13H9Cl2NO3/c1-18-9-2-4-10(5-3-9)19-13(17)8-6-11(14)12(15)16-7-8/h2-7H,1H3
InChIKeyNRBJBYUDBDJYJS-UHFFFAOYSA-N
XLogP3.62
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.13
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 5,6-dichloropyridine-3-carboxylate?
The IUPAC name of (4-methoxyphenyl) 5,6-dichloropyridine-3-carboxylate (CID 8881479) is (4-methoxyphenyl) 5,6-dichloropyridine-3-carboxylate.
What is the SMILES notation for (4-methoxyphenyl) 5,6-dichloropyridine-3-carboxylate?
The canonical SMILES for (4-methoxyphenyl) 5,6-dichloropyridine-3-carboxylate is COc1ccc(OC(=O)c2cnc(Cl)c(Cl)c2)cc1.
What is the InChIKey of (4-methoxyphenyl) 5,6-dichloropyridine-3-carboxylate?
The InChIKey is NRBJBYUDBDJYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2NO3/c1-18-9-2-4-10(5-3-9)19-13(17)8-6-11(14)12(15)16-7-8/h2-7H,1H3.
What are the key properties of (4-methoxyphenyl) 5,6-dichloropyridine-3-carboxylate?
(4-methoxyphenyl) 5,6-dichloropyridine-3-carboxylate has a molecular weight of 298.13 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 5,6-dichloropyridine-3-carboxylate is sourced from PubChem (CID 8881479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).