6-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carbaldehyde

C15H20BNO4 — CID 170801223

About 6-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carbaldehyde

6-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carbaldehyde (PubChem CID 170801223) has the molecular formula C15H20BNO4 and a molecular weight of 289.14 g/mol. Its IUPAC name is 6-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carbaldehyde.

Molecular Properties

• Compound Name: 6-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carbaldehyde
• PubChem CID: 170801223
• Molecular Formula: C15H20BNO4
• Molecular Weight: 289.14 g/mol
• Exact Mass: 289.15
• IUPAC Name: 6-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carbaldehyde
• SMILES: CC1(C)OB(C(=Cc2cccc(C=O)n2)CO)OC1(C)C
• InChI: InChI=1S/C15H20BNO4/c1-14(2)15(3,4)21-16(20-14)11(9-18)8-12-6-5-7-13(10-19)17-12/h5-8,10,18H,9H2,1-4H3
• InChIKey: DDTOTMIUVNTTDF-UHFFFAOYSA-N
• XLogP: 1.90
• TPSA: 68.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	289.14
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carbaldehyde?

The IUPAC name of 6-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carbaldehyde (CID 170801223) is 6-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carbaldehyde.

What is the SMILES notation for 6-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carbaldehyde?

The canonical SMILES for 6-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carbaldehyde is CC1(C)OB(C(=Cc2cccc(C=O)n2)CO)OC1(C)C.

What is the InChIKey of 6-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carbaldehyde?

The InChIKey is DDTOTMIUVNTTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BNO4/c1-14(2)15(3,4)21-16(20-14)11(9-18)8-12-6-5-7-13(10-19)17-12/h5-8,10,18H,9H2,1-4H3.

What are the key properties of 6-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carbaldehyde?

6-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carbaldehyde has a molecular weight of 289.14 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carbaldehyde is sourced from PubChem (CID 170801223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).