2-(2,6-dimethylphenyl)-3,5-dimethyl-1,3,2-benzoxazaborole

C16H18BNO — CID 166020485

IUPAC2-(2,6-dimethylphenyl)-3,5-dimethyl-1,3,2-benzoxazaborole
SMILESCc1ccc2c(c1)N(C)B(c1c(C)cccc1C)O2
InChIInChI=1S/C16H18BNO/c1-11-8-9-15-14(10-11)18(4)17(19-15)16-12(2)6-5-7-13(16)3/h5-10H,1-4H3
InChIKeyZEBRQPRNBBFQDB-UHFFFAOYSA-N
MW251.14 g/mol
LogP2.84
Rot. Bonds1

About 2-(2,6-dimethylphenyl)-3,5-dimethyl-1,3,2-benzoxazaborole

2-(2,6-dimethylphenyl)-3,5-dimethyl-1,3,2-benzoxazaborole (PubChem CID 166020485) has the molecular formula C16H18BNO and a molecular weight of 251.14 g/mol. Its IUPAC name is 2-(2,6-dimethylphenyl)-3,5-dimethyl-1,3,2-benzoxazaborole.

Molecular Properties

Compound Name2-(2,6-dimethylphenyl)-3,5-dimethyl-1,3,2-benzoxazaborole
PubChem CID166020485
Molecular FormulaC16H18BNO
Molecular Weight251.14 g/mol
Exact Mass251.15
IUPAC Name2-(2,6-dimethylphenyl)-3,5-dimethyl-1,3,2-benzoxazaborole
SMILESCc1ccc2c(c1)N(C)B(c1c(C)cccc1C)O2
InChIInChI=1S/C16H18BNO/c1-11-8-9-15-14(10-11)18(4)17(19-15)16-12(2)6-5-7-13(16)3/h5-10H,1-4H3
InChIKeyZEBRQPRNBBFQDB-UHFFFAOYSA-N
XLogP2.84
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.14
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(2,6-dimethylphenyl)-3,5-dimethyl-1,3,2-benzoxazaborole?
The IUPAC name of 2-(2,6-dimethylphenyl)-3,5-dimethyl-1,3,2-benzoxazaborole (CID 166020485) is 2-(2,6-dimethylphenyl)-3,5-dimethyl-1,3,2-benzoxazaborole.
What is the SMILES notation for 2-(2,6-dimethylphenyl)-3,5-dimethyl-1,3,2-benzoxazaborole?
The canonical SMILES for 2-(2,6-dimethylphenyl)-3,5-dimethyl-1,3,2-benzoxazaborole is Cc1ccc2c(c1)N(C)B(c1c(C)cccc1C)O2.
What is the InChIKey of 2-(2,6-dimethylphenyl)-3,5-dimethyl-1,3,2-benzoxazaborole?
The InChIKey is ZEBRQPRNBBFQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BNO/c1-11-8-9-15-14(10-11)18(4)17(19-15)16-12(2)6-5-7-13(16)3/h5-10H,1-4H3.
What are the key properties of 2-(2,6-dimethylphenyl)-3,5-dimethyl-1,3,2-benzoxazaborole?
2-(2,6-dimethylphenyl)-3,5-dimethyl-1,3,2-benzoxazaborole has a molecular weight of 251.14 g/mol, XLogP of 2.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylphenyl)-3,5-dimethyl-1,3,2-benzoxazaborole is sourced from PubChem (CID 166020485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).