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

C15H20BNO4 — CID 74888437

IUPAC3-methyl-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine-4-carboxylic acid
SMILESCc1c(C(=O)O)ccnc1/C=C/B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H20BNO4/c1-10-11(13(18)19)7-9-17-12(10)6-8-16-20-14(2,3)15(4,5)21-16/h6-9H,1-5H3,(H,18,19)/b8-6+
InChIKeyQZELBXNRUYSFCI-SOFGYWHQSA-N
MW289.14 g/mol
LogP2.73
Rot. Bonds3

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

3-methyl-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine-4-carboxylic acid (PubChem CID 74888437) has the molecular formula C15H20BNO4 and a molecular weight of 289.14 g/mol. Its IUPAC name is 3-methyl-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine-4-carboxylic acid
PubChem CID74888437
Molecular FormulaC15H20BNO4
Molecular Weight289.14 g/mol
Exact Mass289.15
IUPAC Name3-methyl-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine-4-carboxylic acid
SMILESCc1c(C(=O)O)ccnc1/C=C/B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H20BNO4/c1-10-11(13(18)19)7-9-17-12(10)6-8-16-20-14(2,3)15(4,5)21-16/h6-9H,1-5H3,(H,18,19)/b8-6+
InChIKeyQZELBXNRUYSFCI-SOFGYWHQSA-N
XLogP2.73
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.14
LogP ≤ 52.73
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 3-methyl-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine-4-carboxylic acid?
The IUPAC name of 3-methyl-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine-4-carboxylic acid (CID 74888437) is 3-methyl-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-methyl-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine-4-carboxylic acid?
The canonical SMILES for 3-methyl-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine-4-carboxylic acid is Cc1c(C(=O)O)ccnc1/C=C/B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 3-methyl-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine-4-carboxylic acid?
The InChIKey is QZELBXNRUYSFCI-SOFGYWHQSA-N. The full InChI is InChI=1S/C15H20BNO4/c1-10-11(13(18)19)7-9-17-12(10)6-8-16-20-14(2,3)15(4,5)21-16/h6-9H,1-5H3,(H,18,19)/b8-6+.
What are the key properties of 3-methyl-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine-4-carboxylic acid?
3-methyl-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine-4-carboxylic acid has a molecular weight of 289.14 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 74888437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).