1-benzofuran-2-ylboronic acid;5-(1-benzofuran-2-yl)-2-chloropyridine

C21H15BClNO4 — CID 159610411

IUPAC1-benzofuran-2-ylboronic acid;5-(1-benzofuran-2-yl)-2-chloropyridine
SMILESClc1ccc(-c2cc3ccccc3o2)cn1.OB(O)c1cc2ccccc2o1
InChIInChI=1S/C13H8ClNO.C8H7BO3/c14-13-6-5-10(8-15-13)12-7-9-3-1-2-4-11(9)16-12;10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-8H;1-5,10-11H
InChIKeyMMPUDWDTCYMJNN-UHFFFAOYSA-N
MW391.62 g/mol
LogP4.26
Rot. Bonds2

About 1-benzofuran-2-ylboronic acid;5-(1-benzofuran-2-yl)-2-chloropyridine

1-benzofuran-2-ylboronic acid;5-(1-benzofuran-2-yl)-2-chloropyridine (PubChem CID 159610411) has the molecular formula C21H15BClNO4 and a molecular weight of 391.62 g/mol. Its IUPAC name is 1-benzofuran-2-ylboronic acid;5-(1-benzofuran-2-yl)-2-chloropyridine.

Molecular Properties

Compound Name1-benzofuran-2-ylboronic acid;5-(1-benzofuran-2-yl)-2-chloropyridine
PubChem CID159610411
Molecular FormulaC21H15BClNO4
Molecular Weight391.62 g/mol
Exact Mass391.08
IUPAC Name1-benzofuran-2-ylboronic acid;5-(1-benzofuran-2-yl)-2-chloropyridine
SMILESClc1ccc(-c2cc3ccccc3o2)cn1.OB(O)c1cc2ccccc2o1
InChIInChI=1S/C13H8ClNO.C8H7BO3/c14-13-6-5-10(8-15-13)12-7-9-3-1-2-4-11(9)16-12;10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-8H;1-5,10-11H
InChIKeyMMPUDWDTCYMJNN-UHFFFAOYSA-N
XLogP4.26
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.62
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 1-benzofuran-2-ylboronic acid;5-(1-benzofuran-2-yl)-2-chloropyridine?
The IUPAC name of 1-benzofuran-2-ylboronic acid;5-(1-benzofuran-2-yl)-2-chloropyridine (CID 159610411) is 1-benzofuran-2-ylboronic acid;5-(1-benzofuran-2-yl)-2-chloropyridine.
What is the SMILES notation for 1-benzofuran-2-ylboronic acid;5-(1-benzofuran-2-yl)-2-chloropyridine?
The canonical SMILES for 1-benzofuran-2-ylboronic acid;5-(1-benzofuran-2-yl)-2-chloropyridine is Clc1ccc(-c2cc3ccccc3o2)cn1.OB(O)c1cc2ccccc2o1.
What is the InChIKey of 1-benzofuran-2-ylboronic acid;5-(1-benzofuran-2-yl)-2-chloropyridine?
The InChIKey is MMPUDWDTCYMJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClNO.C8H7BO3/c14-13-6-5-10(8-15-13)12-7-9-3-1-2-4-11(9)16-12;10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-8H;1-5,10-11H.
What are the key properties of 1-benzofuran-2-ylboronic acid;5-(1-benzofuran-2-yl)-2-chloropyridine?
1-benzofuran-2-ylboronic acid;5-(1-benzofuran-2-yl)-2-chloropyridine has a molecular weight of 391.62 g/mol, XLogP of 4.26, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran-2-ylboronic acid;5-(1-benzofuran-2-yl)-2-chloropyridine is sourced from PubChem (CID 159610411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).