5-chloro-6-(furan-2-yl)pyridine-2-carboxylic acid;5,6-dichloropyridine-2-carboxylic acid;furan-2-ylboronic acid

C20H14BCl3N2O8 — CID 160791816

About 5-chloro-6-(furan-2-yl)pyridine-2-carboxylic acid;5,6-dichloropyridine-2-carboxylic acid;furan-2-ylboronic acid

5-chloro-6-(furan-2-yl)pyridine-2-carboxylic acid;5,6-dichloropyridine-2-carboxylic acid;furan-2-ylboronic acid (PubChem CID 160791816) has the molecular formula C20H14BCl3N2O8 and a molecular weight of 527.51 g/mol. Its IUPAC name is 5-chloro-6-(furan-2-yl)pyridine-2-carboxylic acid;5,6-dichloropyridine-2-carboxylic acid;furan-2-ylboronic acid.

Molecular Properties

• Compound Name: 5-chloro-6-(furan-2-yl)pyridine-2-carboxylic acid;5,6-dichloropyridine-2-carboxylic acid;furan-2-ylboronic acid
• PubChem CID: 160791816
• Molecular Formula: C20H14BCl3N2O8
• Molecular Weight: 527.51 g/mol
• Exact Mass: 525.99
• IUPAC Name: 5-chloro-6-(furan-2-yl)pyridine-2-carboxylic acid;5,6-dichloropyridine-2-carboxylic acid;furan-2-ylboronic acid
• SMILES: O=C(O)c1ccc(Cl)c(-c2ccco2)n1.O=C(O)c1ccc(Cl)c(Cl)n1.OB(O)c1ccco1
• InChI: InChI=1S/C10H6ClNO3.C6H3Cl2NO2.C4H5BO3/c11-6-3-4-7(10(13)14)12-9(6)8-2-1-5-15-8;7-3-1-2-4(6(10)11)9-5(3)8;6-5(7)4-2-1-3-8-4/h1-5H,(H,13,14);1-2H,(H,10,11);1-3,6-7H
• InChIKey: SBXQFZZKAGJQJF-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 167.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.51
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-(furan-2-yl)pyridine-2-carboxylic acid;5,6-dichloropyridine-2-carboxylic acid;furan-2-ylboronic acid?

The IUPAC name of 5-chloro-6-(furan-2-yl)pyridine-2-carboxylic acid;5,6-dichloropyridine-2-carboxylic acid;furan-2-ylboronic acid (CID 160791816) is 5-chloro-6-(furan-2-yl)pyridine-2-carboxylic acid;5,6-dichloropyridine-2-carboxylic acid;furan-2-ylboronic acid.

What is the SMILES notation for 5-chloro-6-(furan-2-yl)pyridine-2-carboxylic acid;5,6-dichloropyridine-2-carboxylic acid;furan-2-ylboronic acid?

The canonical SMILES for 5-chloro-6-(furan-2-yl)pyridine-2-carboxylic acid;5,6-dichloropyridine-2-carboxylic acid;furan-2-ylboronic acid is O=C(O)c1ccc(Cl)c(-c2ccco2)n1.O=C(O)c1ccc(Cl)c(Cl)n1.OB(O)c1ccco1.

What is the InChIKey of 5-chloro-6-(furan-2-yl)pyridine-2-carboxylic acid;5,6-dichloropyridine-2-carboxylic acid;furan-2-ylboronic acid?

The InChIKey is SBXQFZZKAGJQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClNO3.C6H3Cl2NO2.C4H5BO3/c11-6-3-4-7(10(13)14)12-9(6)8-2-1-5-15-8;7-3-1-2-4(6(10)11)9-5(3)8;6-5(7)4-2-1-3-8-4/h1-5H,(H,13,14);1-2H,(H,10,11);1-3,6-7H.

What are the key properties of 5-chloro-6-(furan-2-yl)pyridine-2-carboxylic acid;5,6-dichloropyridine-2-carboxylic acid;furan-2-ylboronic acid?

5-chloro-6-(furan-2-yl)pyridine-2-carboxylic acid;5,6-dichloropyridine-2-carboxylic acid;furan-2-ylboronic acid has a molecular weight of 527.51 g/mol, XLogP of 3.74, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-6-(furan-2-yl)pyridine-2-carboxylic acid;5,6-dichloropyridine-2-carboxylic acid;furan-2-ylboronic acid is sourced from PubChem (CID 160791816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).