2,5-dimethyl-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrrole

C14H22BNO2 — CID 165468769

IUPAC2,5-dimethyl-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrrole
SMILESCc1cc(/C=C/B2OC(C)(C)C(C)(C)O2)c(C)[nH]1
InChIInChI=1S/C14H22BNO2/c1-10-9-12(11(2)16-10)7-8-15-17-13(3,4)14(5,6)18-15/h7-9,16H,1-6H3/b8-7+
InChIKeyVQFNMZIRGVVMCO-BQYQJAHWSA-N
MW247.15 g/mol
LogP3.28
Rot. Bonds2

About 2,5-dimethyl-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrrole

2,5-dimethyl-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrrole (PubChem CID 165468769) has the molecular formula C14H22BNO2 and a molecular weight of 247.15 g/mol. Its IUPAC name is 2,5-dimethyl-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrrole.

Molecular Properties

Compound Name2,5-dimethyl-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrrole
PubChem CID165468769
Molecular FormulaC14H22BNO2
Molecular Weight247.15 g/mol
Exact Mass247.17
IUPAC Name2,5-dimethyl-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrrole
SMILESCc1cc(/C=C/B2OC(C)(C)C(C)(C)O2)c(C)[nH]1
InChIInChI=1S/C14H22BNO2/c1-10-9-12(11(2)16-10)7-8-15-17-13(3,4)14(5,6)18-15/h7-9,16H,1-6H3/b8-7+
InChIKeyVQFNMZIRGVVMCO-BQYQJAHWSA-N
XLogP3.28
TPSA34.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.15
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,5-dimethyl-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrrole 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 2,5-dimethyl-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrrole?
The IUPAC name of 2,5-dimethyl-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrrole (CID 165468769) is 2,5-dimethyl-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrrole.
What is the SMILES notation for 2,5-dimethyl-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrrole?
The canonical SMILES for 2,5-dimethyl-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrrole is Cc1cc(/C=C/B2OC(C)(C)C(C)(C)O2)c(C)[nH]1.
What is the InChIKey of 2,5-dimethyl-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrrole?
The InChIKey is VQFNMZIRGVVMCO-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H22BNO2/c1-10-9-12(11(2)16-10)7-8-15-17-13(3,4)14(5,6)18-15/h7-9,16H,1-6H3/b8-7+.
What are the key properties of 2,5-dimethyl-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrrole?
2,5-dimethyl-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrrole has a molecular weight of 247.15 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrrole is sourced from PubChem (CID 165468769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).