2-methoxy-3-methyl-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine

C15H22BNO3 — CID 74890696

IUPAC2-methoxy-3-methyl-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
SMILESCOc1nccc(/C=C/B2OC(C)(C)C(C)(C)O2)c1C
InChIInChI=1S/C15H22BNO3/c1-11-12(8-10-17-13(11)18-6)7-9-16-19-14(2,3)15(4,5)20-16/h7-10H,1-6H3/b9-7+
InChIKeyDMTWXZYXFNFSNU-VQHVLOKHSA-N
MW275.16 g/mol
LogP3.04
Rot. Bonds3

About 2-methoxy-3-methyl-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine

2-methoxy-3-methyl-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine (PubChem CID 74890696) has the molecular formula C15H22BNO3 and a molecular weight of 275.16 g/mol. Its IUPAC name is 2-methoxy-3-methyl-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine.

Molecular Properties

Compound Name2-methoxy-3-methyl-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
PubChem CID74890696
Molecular FormulaC15H22BNO3
Molecular Weight275.16 g/mol
Exact Mass275.17
IUPAC Name2-methoxy-3-methyl-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
SMILESCOc1nccc(/C=C/B2OC(C)(C)C(C)(C)O2)c1C
InChIInChI=1S/C15H22BNO3/c1-11-12(8-10-17-13(11)18-6)7-9-16-19-14(2,3)15(4,5)20-16/h7-10H,1-6H3/b9-7+
InChIKeyDMTWXZYXFNFSNU-VQHVLOKHSA-N
XLogP3.04
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.16
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-methyl-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine?
The IUPAC name of 2-methoxy-3-methyl-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine (CID 74890696) is 2-methoxy-3-methyl-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine.
What is the SMILES notation for 2-methoxy-3-methyl-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine?
The canonical SMILES for 2-methoxy-3-methyl-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine is COc1nccc(/C=C/B2OC(C)(C)C(C)(C)O2)c1C.
What is the InChIKey of 2-methoxy-3-methyl-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine?
The InChIKey is DMTWXZYXFNFSNU-VQHVLOKHSA-N. The full InChI is InChI=1S/C15H22BNO3/c1-11-12(8-10-17-13(11)18-6)7-9-16-19-14(2,3)15(4,5)20-16/h7-10H,1-6H3/b9-7+.
What are the key properties of 2-methoxy-3-methyl-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine?
2-methoxy-3-methyl-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine has a molecular weight of 275.16 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-methyl-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine is sourced from PubChem (CID 74890696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).