2-(4-chlorobut-1-ynyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C15H19BClNO2 — CID 170468707

IUPAC2-(4-chlorobut-1-ynyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC1(C)OB(c2ccc(C#CCCCl)nc2)OC1(C)C
InChIInChI=1S/C15H19BClNO2/c1-14(2)15(3,4)20-16(19-14)12-8-9-13(18-11-12)7-5-6-10-17/h8-9,11H,6,10H2,1-4H3
InChIKeyXRPVZJUMVIFOJW-UHFFFAOYSA-N
MW291.59 g/mol
LogP2.36
Rot. Bonds2

About 2-(4-chlorobut-1-ynyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

2-(4-chlorobut-1-ynyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 170468707) has the molecular formula C15H19BClNO2 and a molecular weight of 291.59 g/mol. Its IUPAC name is 2-(4-chlorobut-1-ynyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name2-(4-chlorobut-1-ynyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID170468707
Molecular FormulaC15H19BClNO2
Molecular Weight291.59 g/mol
Exact Mass291.12
IUPAC Name2-(4-chlorobut-1-ynyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC1(C)OB(c2ccc(C#CCCCl)nc2)OC1(C)C
InChIInChI=1S/C15H19BClNO2/c1-14(2)15(3,4)20-16(19-14)12-8-9-13(18-11-12)7-5-6-10-17/h8-9,11H,6,10H2,1-4H3
InChIKeyXRPVZJUMVIFOJW-UHFFFAOYSA-N
XLogP2.36
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.59
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-(4-chlorobut-1-ynyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobut-1-ynyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 2-(4-chlorobut-1-ynyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 170468707) is 2-(4-chlorobut-1-ynyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 2-(4-chlorobut-1-ynyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 2-(4-chlorobut-1-ynyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CC1(C)OB(c2ccc(C#CCCCl)nc2)OC1(C)C.
What is the InChIKey of 2-(4-chlorobut-1-ynyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is XRPVZJUMVIFOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BClNO2/c1-14(2)15(3,4)20-16(19-14)12-8-9-13(18-11-12)7-5-6-10-17/h8-9,11H,6,10H2,1-4H3.
What are the key properties of 2-(4-chlorobut-1-ynyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
2-(4-chlorobut-1-ynyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 291.59 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobut-1-ynyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 170468707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).