phenyl(propan-2-yl)borinic acid

C9H13BO — CID 89097943

IUPACphenyl(propan-2-yl)borinic acid
SMILESCC(C)B(O)c1ccccc1
InChIInChI=1S/C9H13BO/c1-8(2)10(11)9-6-4-3-5-7-9/h3-8,11H,1-2H3
InChIKeyZPURQMPDDQTUEO-UHFFFAOYSA-N
MW148.01 g/mol
LogP1.29
Rot. Bonds2

About phenyl(propan-2-yl)borinic acid

phenyl(propan-2-yl)borinic acid (PubChem CID 89097943) has the molecular formula C9H13BO and a molecular weight of 148.01 g/mol. Its IUPAC name is phenyl(propan-2-yl)borinic acid.

Molecular Properties

Compound Namephenyl(propan-2-yl)borinic acid
PubChem CID89097943
Molecular FormulaC9H13BO
Molecular Weight148.01 g/mol
Exact Mass148.11
IUPAC Namephenyl(propan-2-yl)borinic acid
SMILESCC(C)B(O)c1ccccc1
InChIInChI=1S/C9H13BO/c1-8(2)10(11)9-6-4-3-5-7-9/h3-8,11H,1-2H3
InChIKeyZPURQMPDDQTUEO-UHFFFAOYSA-N
XLogP1.29
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.01
LogP ≤ 51.29
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 phenyl(propan-2-yl)borinic acid?
The IUPAC name of phenyl(propan-2-yl)borinic acid (CID 89097943) is phenyl(propan-2-yl)borinic acid.
What is the SMILES notation for phenyl(propan-2-yl)borinic acid?
The canonical SMILES for phenyl(propan-2-yl)borinic acid is CC(C)B(O)c1ccccc1.
What is the InChIKey of phenyl(propan-2-yl)borinic acid?
The InChIKey is ZPURQMPDDQTUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BO/c1-8(2)10(11)9-6-4-3-5-7-9/h3-8,11H,1-2H3.
What are the key properties of phenyl(propan-2-yl)borinic acid?
phenyl(propan-2-yl)borinic acid has a molecular weight of 148.01 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl(propan-2-yl)borinic acid is sourced from PubChem (CID 89097943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).