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

C15H19BN2O3 — CID 66524078

IUPAC2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,3,4-oxadiazole
SMILESCC1(C)OB(c2ccc(Cc3nnco3)cc2)OC1(C)C
InChIInChI=1S/C15H19BN2O3/c1-14(2)15(3,4)21-16(20-14)12-7-5-11(6-8-12)9-13-18-17-10-19-13/h5-8,10H,9H2,1-4H3
InChIKeyQZSGKUCCKDDVKT-UHFFFAOYSA-N
MW286.14 g/mol
LogP1.96
Rot. Bonds3

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

2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,3,4-oxadiazole (PubChem CID 66524078) has the molecular formula C15H19BN2O3 and a molecular weight of 286.14 g/mol. Its IUPAC name is 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,3,4-oxadiazole
PubChem CID66524078
Molecular FormulaC15H19BN2O3
Molecular Weight286.14 g/mol
Exact Mass286.15
IUPAC Name2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,3,4-oxadiazole
SMILESCC1(C)OB(c2ccc(Cc3nnco3)cc2)OC1(C)C
InChIInChI=1S/C15H19BN2O3/c1-14(2)15(3,4)21-16(20-14)12-7-5-11(6-8-12)9-13-18-17-10-19-13/h5-8,10H,9H2,1-4H3
InChIKeyQZSGKUCCKDDVKT-UHFFFAOYSA-N
XLogP1.96
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.14
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,3,4-oxadiazole 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-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,3,4-oxadiazole (CID 66524078) is 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,3,4-oxadiazole is CC1(C)OB(c2ccc(Cc3nnco3)cc2)OC1(C)C.
What is the InChIKey of 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,3,4-oxadiazole?
The InChIKey is QZSGKUCCKDDVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BN2O3/c1-14(2)15(3,4)21-16(20-14)12-7-5-11(6-8-12)9-13-18-17-10-19-13/h5-8,10H,9H2,1-4H3.
What are the key properties of 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,3,4-oxadiazole?
2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,3,4-oxadiazole has a molecular weight of 286.14 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 66524078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).