2-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]propan-2-ol

C16H24BNO3 — CID 74788552

IUPAC2-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]propan-2-ol
SMILESCC(C)(O)c1cc(/C=C/B2OC(C)(C)C(C)(C)O2)ccn1
InChIInChI=1S/C16H24BNO3/c1-14(2,19)13-11-12(8-10-18-13)7-9-17-20-15(3,4)16(5,6)21-17/h7-11,19H,1-6H3/b9-7+
InChIKeyPUDSSNFSIZPOPK-VQHVLOKHSA-N
MW289.18 g/mol
LogP2.95
Rot. Bonds3

About 2-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]propan-2-ol

2-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]propan-2-ol (PubChem CID 74788552) has the molecular formula C16H24BNO3 and a molecular weight of 289.18 g/mol. Its IUPAC name is 2-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]propan-2-ol
PubChem CID74788552
Molecular FormulaC16H24BNO3
Molecular Weight289.18 g/mol
Exact Mass289.18
IUPAC Name2-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]propan-2-ol
SMILESCC(C)(O)c1cc(/C=C/B2OC(C)(C)C(C)(C)O2)ccn1
InChIInChI=1S/C16H24BNO3/c1-14(2,19)13-11-12(8-10-18-13)7-9-17-20-15(3,4)16(5,6)21-17/h7-11,19H,1-6H3/b9-7+
InChIKeyPUDSSNFSIZPOPK-VQHVLOKHSA-N
XLogP2.95
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.18
LogP ≤ 52.95
H-Bond Donors ≤ 51
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-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]propan-2-ol?
The IUPAC name of 2-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]propan-2-ol (CID 74788552) is 2-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]propan-2-ol.
What is the SMILES notation for 2-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]propan-2-ol?
The canonical SMILES for 2-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]propan-2-ol is CC(C)(O)c1cc(/C=C/B2OC(C)(C)C(C)(C)O2)ccn1.
What is the InChIKey of 2-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]propan-2-ol?
The InChIKey is PUDSSNFSIZPOPK-VQHVLOKHSA-N. The full InChI is InChI=1S/C16H24BNO3/c1-14(2,19)13-11-12(8-10-18-13)7-9-17-20-15(3,4)16(5,6)21-17/h7-11,19H,1-6H3/b9-7+.
What are the key properties of 2-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]propan-2-ol?
2-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]propan-2-ol has a molecular weight of 289.18 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 74788552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).