(1-methylpyrrol-3-yl)boronic acid

C5H8BNO2 — CID 22173280

IUPAC(1-methylpyrrol-3-yl)boronic acid
SMILESCn1ccc(B(O)O)c1
InChIInChI=1S/C5H8BNO2/c1-7-3-2-5(4-7)6(8)9/h2-4,8-9H,1H3
InChIKeyLGAWKBLSAMTBNW-UHFFFAOYSA-N
MW124.94 g/mol
LogP-1.30
Rot. Bonds1

About (1-methylpyrrol-3-yl)boronic acid

(1-methylpyrrol-3-yl)boronic acid (PubChem CID 22173280) has the molecular formula C5H8BNO2 and a molecular weight of 124.94 g/mol. Its IUPAC name is (1-methylpyrrol-3-yl)boronic acid.

Molecular Properties

Compound Name(1-methylpyrrol-3-yl)boronic acid
PubChem CID22173280
Molecular FormulaC5H8BNO2
Molecular Weight124.94 g/mol
Exact Mass125.06
IUPAC Name(1-methylpyrrol-3-yl)boronic acid
SMILESCn1ccc(B(O)O)c1
InChIInChI=1S/C5H8BNO2/c1-7-3-2-5(4-7)6(8)9/h2-4,8-9H,1H3
InChIKeyLGAWKBLSAMTBNW-UHFFFAOYSA-N
XLogP-1.30
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.94
LogP ≤ 5-1.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1-Methylpyrrole
CID 7304
1-Ethylpyrrole
CID 185226
1-(2-Hydroxyethyl)pyrrole
CID 10975438
3-(Pyrrol-1-yl)propiononitrile
CID 96527
1-(tert-Butoxycarbonyl)-2-pyrroleboronic Acid
CID 2734321
1-(prop-2-en-1-yl)-1H-pyrrole
CID 527525
1-(3-Bromopropyl)pyrrole
CID 557119
N-(3-Trimethoxysilylpropyl)pyrrole
CID 15001040
1-Butylpyrrole
CID 68529
1H-Pyrrole, 1-(trimethylsilyl)-
CID 87541
2-(1H-pyrrol-1-yl)ethan-1-amine
CID 2763816
Methyl 1H-pyrrole-1-carboxylate
CID 77962

Frequently Asked Questions

What is the IUPAC name of (1-methylpyrrol-3-yl)boronic acid?
The IUPAC name of (1-methylpyrrol-3-yl)boronic acid (CID 22173280) is (1-methylpyrrol-3-yl)boronic acid.
What is the SMILES notation for (1-methylpyrrol-3-yl)boronic acid?
The canonical SMILES for (1-methylpyrrol-3-yl)boronic acid is Cn1ccc(B(O)O)c1.
What is the InChIKey of (1-methylpyrrol-3-yl)boronic acid?
The InChIKey is LGAWKBLSAMTBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BNO2/c1-7-3-2-5(4-7)6(8)9/h2-4,8-9H,1H3.
What are the key properties of (1-methylpyrrol-3-yl)boronic acid?
(1-methylpyrrol-3-yl)boronic acid has a molecular weight of 124.94 g/mol, XLogP of -1.30, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrrol-3-yl)boronic acid is sourced from PubChem (CID 22173280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).