3H-pyrrol-2-yloxyboronic acid

C4H6BNO3 — CID 67699894

IUPAC3H-pyrrol-2-yloxyboronic acid
SMILESOB(O)OC1=NC=CC1
InChIInChI=1S/C4H6BNO3/c7-5(8)9-4-2-1-3-6-4/h1,3,7-8H,2H2
InChIKeyQQQUFTSPQAAOBH-UHFFFAOYSA-N
MW126.91 g/mol
LogP-0.71
Rot. Bonds1

About 3H-pyrrol-2-yloxyboronic acid

3H-pyrrol-2-yloxyboronic acid (PubChem CID 67699894) has the molecular formula C4H6BNO3 and a molecular weight of 126.91 g/mol. Its IUPAC name is 3H-pyrrol-2-yloxyboronic acid.

Molecular Properties

Compound Name3H-pyrrol-2-yloxyboronic acid
PubChem CID67699894
Molecular FormulaC4H6BNO3
Molecular Weight126.91 g/mol
Exact Mass127.04
IUPAC Name3H-pyrrol-2-yloxyboronic acid
SMILESOB(O)OC1=NC=CC1
InChIInChI=1S/C4H6BNO3/c7-5(8)9-4-2-1-3-6-4/h1,3,7-8H,2H2
InChIKeyQQQUFTSPQAAOBH-UHFFFAOYSA-N
XLogP-0.71
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.91
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3H-pyrrol-2-yloxyboronic acid?
The IUPAC name of 3H-pyrrol-2-yloxyboronic acid (CID 67699894) is 3H-pyrrol-2-yloxyboronic acid.
What is the SMILES notation for 3H-pyrrol-2-yloxyboronic acid?
The canonical SMILES for 3H-pyrrol-2-yloxyboronic acid is OB(O)OC1=NC=CC1.
What is the InChIKey of 3H-pyrrol-2-yloxyboronic acid?
The InChIKey is QQQUFTSPQAAOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6BNO3/c7-5(8)9-4-2-1-3-6-4/h1,3,7-8H,2H2.
What are the key properties of 3H-pyrrol-2-yloxyboronic acid?
3H-pyrrol-2-yloxyboronic acid has a molecular weight of 126.91 g/mol, XLogP of -0.71, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-pyrrol-2-yloxyboronic acid is sourced from PubChem (CID 67699894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).