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

C16H21BN2O3 — CID 66524081

IUPAC2-methyl-5-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,3,4-oxadiazole
SMILESCc1nnc(Cc2cccc(B3OC(C)(C)C(C)(C)O3)c2)o1
InChIInChI=1S/C16H21BN2O3/c1-11-18-19-14(20-11)10-12-7-6-8-13(9-12)17-21-15(2,3)16(4,5)22-17/h6-9H,10H2,1-5H3
InChIKeyQZCLCRHLRVJZKV-UHFFFAOYSA-N
MW300.17 g/mol
LogP2.27
Rot. Bonds3

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

2-methyl-5-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,3,4-oxadiazole (PubChem CID 66524081) has the molecular formula C16H21BN2O3 and a molecular weight of 300.17 g/mol. Its IUPAC name is 2-methyl-5-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-methyl-5-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,3,4-oxadiazole
PubChem CID66524081
Molecular FormulaC16H21BN2O3
Molecular Weight300.17 g/mol
Exact Mass300.16
IUPAC Name2-methyl-5-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,3,4-oxadiazole
SMILESCc1nnc(Cc2cccc(B3OC(C)(C)C(C)(C)O3)c2)o1
InChIInChI=1S/C16H21BN2O3/c1-11-18-19-14(20-11)10-12-7-6-8-13(9-12)17-21-15(2,3)16(4,5)22-17/h6-9H,10H2,1-5H3
InChIKeyQZCLCRHLRVJZKV-UHFFFAOYSA-N
XLogP2.27
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.17
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methyl-5-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-methyl-5-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,3,4-oxadiazole (CID 66524081) is 2-methyl-5-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-methyl-5-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-methyl-5-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,3,4-oxadiazole is Cc1nnc(Cc2cccc(B3OC(C)(C)C(C)(C)O3)c2)o1.
What is the InChIKey of 2-methyl-5-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,3,4-oxadiazole?
The InChIKey is QZCLCRHLRVJZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BN2O3/c1-11-18-19-14(20-11)10-12-7-6-8-13(9-12)17-21-15(2,3)16(4,5)22-17/h6-9H,10H2,1-5H3.
What are the key properties of 2-methyl-5-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,3,4-oxadiazole?
2-methyl-5-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,3,4-oxadiazole has a molecular weight of 300.17 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 66524081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).