5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazole

C12H14BNO3 — CID 91927727

IUPAC5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazole
SMILESCC1OB(c2ccc3oncc3c2)OC1(C)C
InChIInChI=1S/C12H14BNO3/c1-8-12(2,3)17-13(15-8)10-4-5-11-9(6-10)7-14-16-11/h4-8H,1-3H3
InChIKeyMWBHBRHIWSCXET-UHFFFAOYSA-N
MW231.06 g/mol
LogP1.74
Rot. Bonds1

About 5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazole

5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazole (PubChem CID 91927727) has the molecular formula C12H14BNO3 and a molecular weight of 231.06 g/mol. Its IUPAC name is 5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazole.

Molecular Properties

Compound Name5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazole
PubChem CID91927727
Molecular FormulaC12H14BNO3
Molecular Weight231.06 g/mol
Exact Mass231.11
IUPAC Name5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazole
SMILESCC1OB(c2ccc3oncc3c2)OC1(C)C
InChIInChI=1S/C12H14BNO3/c1-8-12(2,3)17-13(15-8)10-4-5-11-9(6-10)7-14-16-11/h4-8H,1-3H3
InChIKeyMWBHBRHIWSCXET-UHFFFAOYSA-N
XLogP1.74
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.06
LogP ≤ 51.74
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-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazole?
The IUPAC name of 5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazole (CID 91927727) is 5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazole.
What is the SMILES notation for 5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazole?
The canonical SMILES for 5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazole is CC1OB(c2ccc3oncc3c2)OC1(C)C.
What is the InChIKey of 5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazole?
The InChIKey is MWBHBRHIWSCXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BNO3/c1-8-12(2,3)17-13(15-8)10-4-5-11-9(6-10)7-14-16-11/h4-8H,1-3H3.
What are the key properties of 5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazole?
5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazole has a molecular weight of 231.06 g/mol, XLogP of 1.74, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazole is sourced from PubChem (CID 91927727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).