5-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole

C14H18BNO3 — CID 167729666

IUPAC5-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)c2ocnc2c1
InChIInChI=1S/C14H18BNO3/c1-9-6-10(12-11(7-9)16-8-17-12)15-18-13(2,3)14(4,5)19-15/h6-8H,1-5H3
InChIKeyGAPZIOXVJIAIQQ-UHFFFAOYSA-N
MW259.11 g/mol
LogP2.44
Rot. Bonds1

About 5-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole

5-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole (PubChem CID 167729666) has the molecular formula C14H18BNO3 and a molecular weight of 259.11 g/mol. Its IUPAC name is 5-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name5-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole
PubChem CID167729666
Molecular FormulaC14H18BNO3
Molecular Weight259.11 g/mol
Exact Mass259.14
IUPAC Name5-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)c2ocnc2c1
InChIInChI=1S/C14H18BNO3/c1-9-6-10(12-11(7-9)16-8-17-12)15-18-13(2,3)14(4,5)19-15/h6-8H,1-5H3
InChIKeyGAPZIOXVJIAIQQ-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 5-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole?
The IUPAC name of 5-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole (CID 167729666) is 5-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole.
What is the SMILES notation for 5-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole?
The canonical SMILES for 5-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole is Cc1cc(B2OC(C)(C)C(C)(C)O2)c2ocnc2c1.
What is the InChIKey of 5-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole?
The InChIKey is GAPZIOXVJIAIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BNO3/c1-9-6-10(12-11(7-9)16-8-17-12)15-18-13(2,3)14(4,5)19-15/h6-8H,1-5H3.
What are the key properties of 5-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole?
5-methyl-7-(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 5-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole is sourced from PubChem (CID 167729666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).