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

C20H14BCl3N2O8 — CID 160791816

IUPAC5-chloro-6-(furan-2-yl)pyridine-2-carboxylic acid;5,6-dichloropyridine-2-carboxylic acid;furan-2-ylboronic acid
SMILESO=C(O)c1ccc(Cl)c(-c2ccco2)n1.O=C(O)c1ccc(Cl)c(Cl)n1.OB(O)c1ccco1
InChIInChI=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
InChIKeySBXQFZZKAGJQJF-UHFFFAOYSA-N
MW527.51 g/mol
LogP3.74
Rot. Bonds4

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 Name5-chloro-6-(furan-2-yl)pyridine-2-carboxylic acid;5,6-dichloropyridine-2-carboxylic acid;furan-2-ylboronic acid
PubChem CID160791816
Molecular FormulaC20H14BCl3N2O8
Molecular Weight527.51 g/mol
Exact Mass525.99
IUPAC Name5-chloro-6-(furan-2-yl)pyridine-2-carboxylic acid;5,6-dichloropyridine-2-carboxylic acid;furan-2-ylboronic acid
SMILESO=C(O)c1ccc(Cl)c(-c2ccco2)n1.O=C(O)c1ccc(Cl)c(Cl)n1.OB(O)c1ccco1
InChIInChI=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
InChIKeySBXQFZZKAGJQJF-UHFFFAOYSA-N
XLogP3.74
TPSA167.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.51
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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).