1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazole

C16H21BN2O2 — CID 70115468

IUPAC1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazole
SMILESCC1(C)OB(c2ccc(Cn3ccnc3)cc2)OC1(C)C
InChIInChI=1S/C16H21BN2O2/c1-15(2)16(3,4)21-17(20-15)14-7-5-13(6-8-14)11-19-10-9-18-12-19/h5-10,12H,11H2,1-4H3
InChIKeyGVBBYQGYCDPTQO-UHFFFAOYSA-N
MW284.17 g/mol
LogP2.23
Rot. Bonds3

About 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazole

1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazole (PubChem CID 70115468) has the molecular formula C16H21BN2O2 and a molecular weight of 284.17 g/mol. Its IUPAC name is 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazole.

Molecular Properties

Compound Name1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazole
PubChem CID70115468
Molecular FormulaC16H21BN2O2
Molecular Weight284.17 g/mol
Exact Mass284.17
IUPAC Name1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazole
SMILESCC1(C)OB(c2ccc(Cn3ccnc3)cc2)OC1(C)C
InChIInChI=1S/C16H21BN2O2/c1-15(2)16(3,4)21-17(20-15)14-7-5-13(6-8-14)11-19-10-9-18-12-19/h5-10,12H,11H2,1-4H3
InChIKeyGVBBYQGYCDPTQO-UHFFFAOYSA-N
XLogP2.23
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.17
LogP ≤ 52.23
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 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazole?
The IUPAC name of 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazole (CID 70115468) is 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazole.
What is the SMILES notation for 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazole?
The canonical SMILES for 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazole is CC1(C)OB(c2ccc(Cn3ccnc3)cc2)OC1(C)C.
What is the InChIKey of 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazole?
The InChIKey is GVBBYQGYCDPTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BN2O2/c1-15(2)16(3,4)21-17(20-15)14-7-5-13(6-8-14)11-19-10-9-18-12-19/h5-10,12H,11H2,1-4H3.
What are the key properties of 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazole?
1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazole has a molecular weight of 284.17 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazole is sourced from PubChem (CID 70115468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).