[2-(2,5-dimethylpyrrol-1-yl)phenyl]boronic acid

C12H14BNO2 — CID 75485888

IUPAC[2-(2,5-dimethylpyrrol-1-yl)phenyl]boronic acid
SMILESCc1ccc(C)n1-c1ccccc1B(O)O
InChIInChI=1S/C12H14BNO2/c1-9-7-8-10(2)14(9)12-6-4-3-5-11(12)13(15)16/h3-8,15-16H,1-2H3
InChIKeyCJEGOMRMNWDTPJ-UHFFFAOYSA-N
MW215.06 g/mol
LogP0.77
Rot. Bonds2

About [2-(2,5-dimethylpyrrol-1-yl)phenyl]boronic acid

[2-(2,5-dimethylpyrrol-1-yl)phenyl]boronic acid (PubChem CID 75485888) has the molecular formula C12H14BNO2 and a molecular weight of 215.06 g/mol. Its IUPAC name is [2-(2,5-dimethylpyrrol-1-yl)phenyl]boronic acid.

Molecular Properties

Compound Name[2-(2,5-dimethylpyrrol-1-yl)phenyl]boronic acid
PubChem CID75485888
Molecular FormulaC12H14BNO2
Molecular Weight215.06 g/mol
Exact Mass215.11
IUPAC Name[2-(2,5-dimethylpyrrol-1-yl)phenyl]boronic acid
SMILESCc1ccc(C)n1-c1ccccc1B(O)O
InChIInChI=1S/C12H14BNO2/c1-9-7-8-10(2)14(9)12-6-4-3-5-11(12)13(15)16/h3-8,15-16H,1-2H3
InChIKeyCJEGOMRMNWDTPJ-UHFFFAOYSA-N
XLogP0.77
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.06
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylpyrrol-1-yl)phenyl]boronic acid?
The IUPAC name of [2-(2,5-dimethylpyrrol-1-yl)phenyl]boronic acid (CID 75485888) is [2-(2,5-dimethylpyrrol-1-yl)phenyl]boronic acid.
What is the SMILES notation for [2-(2,5-dimethylpyrrol-1-yl)phenyl]boronic acid?
The canonical SMILES for [2-(2,5-dimethylpyrrol-1-yl)phenyl]boronic acid is Cc1ccc(C)n1-c1ccccc1B(O)O.
What is the InChIKey of [2-(2,5-dimethylpyrrol-1-yl)phenyl]boronic acid?
The InChIKey is CJEGOMRMNWDTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BNO2/c1-9-7-8-10(2)14(9)12-6-4-3-5-11(12)13(15)16/h3-8,15-16H,1-2H3.
What are the key properties of [2-(2,5-dimethylpyrrol-1-yl)phenyl]boronic acid?
[2-(2,5-dimethylpyrrol-1-yl)phenyl]boronic acid has a molecular weight of 215.06 g/mol, XLogP of 0.77, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylpyrrol-1-yl)phenyl]boronic acid is sourced from PubChem (CID 75485888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).