(5-cyano-1-methylpyrrol-2-yl)oxyboronic acid

C6H7BN2O3 — CID 69142190

IUPAC(5-cyano-1-methylpyrrol-2-yl)oxyboronic acid
SMILESCn1c(C#N)ccc1OB(O)O
InChIInChI=1S/C6H7BN2O3/c1-9-5(4-8)2-3-6(9)12-7(10)11/h2-3,10-11H,1H3
InChIKeyXYQRRKLOCIJFGV-UHFFFAOYSA-N
MW165.94 g/mol
LogP-0.75
Rot. Bonds2

About (5-cyano-1-methylpyrrol-2-yl)oxyboronic acid

(5-cyano-1-methylpyrrol-2-yl)oxyboronic acid (PubChem CID 69142190) has the molecular formula C6H7BN2O3 and a molecular weight of 165.94 g/mol. Its IUPAC name is (5-cyano-1-methylpyrrol-2-yl)oxyboronic acid.

Molecular Properties

Compound Name(5-cyano-1-methylpyrrol-2-yl)oxyboronic acid
PubChem CID69142190
Molecular FormulaC6H7BN2O3
Molecular Weight165.94 g/mol
Exact Mass166.05
IUPAC Name(5-cyano-1-methylpyrrol-2-yl)oxyboronic acid
SMILESCn1c(C#N)ccc1OB(O)O
InChIInChI=1S/C6H7BN2O3/c1-9-5(4-8)2-3-6(9)12-7(10)11/h2-3,10-11H,1H3
InChIKeyXYQRRKLOCIJFGV-UHFFFAOYSA-N
XLogP-0.75
TPSA78.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.94
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (5-cyano-1-methylpyrrol-2-yl)oxyboronic acid?
The IUPAC name of (5-cyano-1-methylpyrrol-2-yl)oxyboronic acid (CID 69142190) is (5-cyano-1-methylpyrrol-2-yl)oxyboronic acid.
What is the SMILES notation for (5-cyano-1-methylpyrrol-2-yl)oxyboronic acid?
The canonical SMILES for (5-cyano-1-methylpyrrol-2-yl)oxyboronic acid is Cn1c(C#N)ccc1OB(O)O.
What is the InChIKey of (5-cyano-1-methylpyrrol-2-yl)oxyboronic acid?
The InChIKey is XYQRRKLOCIJFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BN2O3/c1-9-5(4-8)2-3-6(9)12-7(10)11/h2-3,10-11H,1H3.
What are the key properties of (5-cyano-1-methylpyrrol-2-yl)oxyboronic acid?
(5-cyano-1-methylpyrrol-2-yl)oxyboronic acid has a molecular weight of 165.94 g/mol, XLogP of -0.75, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyano-1-methylpyrrol-2-yl)oxyboronic acid is sourced from PubChem (CID 69142190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).