2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole

C14H18BNO3 — CID 70975061

IUPAC2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole
SMILESCc1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2o1
InChIInChI=1S/C14H18BNO3/c1-9-16-11-7-6-10(8-12(11)17-9)15-18-13(2,3)14(4,5)19-15/h6-8H,1-5H3
InChIKeyQFHIOYSELCPERT-UHFFFAOYSA-N
MW259.11 g/mol
LogP2.44
Rot. Bonds1

About 2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole

2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole (PubChem CID 70975061) has the molecular formula C14H18BNO3 and a molecular weight of 259.11 g/mol. Its IUPAC name is 2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole
PubChem CID70975061
Molecular FormulaC14H18BNO3
Molecular Weight259.11 g/mol
Exact Mass259.14
IUPAC Name2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole
SMILESCc1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2o1
InChIInChI=1S/C14H18BNO3/c1-9-16-11-7-6-10(8-12(11)17-9)15-18-13(2,3)14(4,5)19-15/h6-8H,1-5H3
InChIKeyQFHIOYSELCPERT-UHFFFAOYSA-N
XLogP2.44
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.11
LogP ≤ 52.44
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 2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole?
The IUPAC name of 2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole (CID 70975061) is 2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole.
What is the SMILES notation for 2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole?
The canonical SMILES for 2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole is Cc1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2o1.
What is the InChIKey of 2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole?
The InChIKey is QFHIOYSELCPERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BNO3/c1-9-16-11-7-6-10(8-12(11)17-9)15-18-13(2,3)14(4,5)19-15/h6-8H,1-5H3.
What are the key properties of 2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole?
2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole has a molecular weight of 259.11 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole is sourced from PubChem (CID 70975061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).