[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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,5-dimethylpyrrol-1-yl)benzenethiol
CID 2781107
1-(2-chlorophenyl)-2,5-dimethylpyrrole
CID 4763653
1-[5-(2,5-dimethylpyrrol-1-yl)naphthalen-1-yl]-2,5-dimethylpyrrole
CID 1207569
1-[2-(2,5-dimethylpyrrol-1-yl)phenyl]propan-2-one
CID 118443934
2-(2,5-dimethylpyrrol-1-yl)-N,N-dimethylaniline
CID 106760625
(2-piperidin-1-ylphenyl)boronic acid
CID 4192666
methoxymethane;(2-methylphenyl)boronic acid
CID 153370115
3-(2,5-dimethylpyrrol-1-yl)pyridine-2-carboxylic acid
CID 90154501
2,5-dimethyl-1-(2,4,5-trimethylphenyl)pyrrole
CID 142803511
1-(3,4-dichlorophenyl)-3-[2-(2,5-dimethylpyrrol-1-yl)phenyl]thiourea
CID 127042527
2-(2,5-dimethylpyrrol-1-yl)-5-methylphenol
CID 2125369
2,5-dimethyl-1-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrrole
CID 43510641

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).