3-benzyl-1-hydroxy-3-methyl-2H-1-benzoborole

C16H17BO — CID 155761549

IUPAC3-benzyl-1-hydroxy-3-methyl-2H-1-benzoborole
SMILESCC1(Cc2ccccc2)CB(O)c2ccccc21
InChIInChI=1S/C16H17BO/c1-16(11-13-7-3-2-4-8-13)12-17(18)15-10-6-5-9-14(15)16/h2-10,18H,11-12H2,1H3
InChIKeyDRJCHSNUDABCFL-UHFFFAOYSA-N
MW236.12 g/mol
LogP2.39
Rot. Bonds2

About 3-benzyl-1-hydroxy-3-methyl-2H-1-benzoborole

3-benzyl-1-hydroxy-3-methyl-2H-1-benzoborole (PubChem CID 155761549) has the molecular formula C16H17BO and a molecular weight of 236.12 g/mol. Its IUPAC name is 3-benzyl-1-hydroxy-3-methyl-2H-1-benzoborole.

Molecular Properties

Compound Name3-benzyl-1-hydroxy-3-methyl-2H-1-benzoborole
PubChem CID155761549
Molecular FormulaC16H17BO
Molecular Weight236.12 g/mol
Exact Mass236.14
IUPAC Name3-benzyl-1-hydroxy-3-methyl-2H-1-benzoborole
SMILESCC1(Cc2ccccc2)CB(O)c2ccccc21
InChIInChI=1S/C16H17BO/c1-16(11-13-7-3-2-4-8-13)12-17(18)15-10-6-5-9-14(15)16/h2-10,18H,11-12H2,1H3
InChIKeyDRJCHSNUDABCFL-UHFFFAOYSA-N
XLogP2.39
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.12
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3-benzyl-1-hydroxy-3-methyl-2H-1-benzoborole?
The IUPAC name of 3-benzyl-1-hydroxy-3-methyl-2H-1-benzoborole (CID 155761549) is 3-benzyl-1-hydroxy-3-methyl-2H-1-benzoborole.
What is the SMILES notation for 3-benzyl-1-hydroxy-3-methyl-2H-1-benzoborole?
The canonical SMILES for 3-benzyl-1-hydroxy-3-methyl-2H-1-benzoborole is CC1(Cc2ccccc2)CB(O)c2ccccc21.
What is the InChIKey of 3-benzyl-1-hydroxy-3-methyl-2H-1-benzoborole?
The InChIKey is DRJCHSNUDABCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BO/c1-16(11-13-7-3-2-4-8-13)12-17(18)15-10-6-5-9-14(15)16/h2-10,18H,11-12H2,1H3.
What are the key properties of 3-benzyl-1-hydroxy-3-methyl-2H-1-benzoborole?
3-benzyl-1-hydroxy-3-methyl-2H-1-benzoborole has a molecular weight of 236.12 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-hydroxy-3-methyl-2H-1-benzoborole is sourced from PubChem (CID 155761549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).