4H-pyrrolo[2,3-b]pyridin-5-ylboronic acid

C7H7BN2O2 — CID 140795457

IUPAC4H-pyrrolo[2,3-b]pyridin-5-ylboronic acid
SMILESOB(O)C1=CN=C2N=CC=C2C1
InChIInChI=1S/C7H7BN2O2/c11-8(12)6-3-5-1-2-9-7(5)10-4-6/h1-2,4,11-12H,3H2
InChIKeyBXSNYRRAKTUWNC-UHFFFAOYSA-N
MW161.96 g/mol
LogP-0.30
Rot. Bonds1

About 4H-pyrrolo[2,3-b]pyridin-5-ylboronic acid

4H-pyrrolo[2,3-b]pyridin-5-ylboronic acid (PubChem CID 140795457) has the molecular formula C7H7BN2O2 and a molecular weight of 161.96 g/mol. Its IUPAC name is 4H-pyrrolo[2,3-b]pyridin-5-ylboronic acid.

Molecular Properties

Compound Name4H-pyrrolo[2,3-b]pyridin-5-ylboronic acid
PubChem CID140795457
Molecular FormulaC7H7BN2O2
Molecular Weight161.96 g/mol
Exact Mass162.06
IUPAC Name4H-pyrrolo[2,3-b]pyridin-5-ylboronic acid
SMILESOB(O)C1=CN=C2N=CC=C2C1
InChIInChI=1S/C7H7BN2O2/c11-8(12)6-3-5-1-2-9-7(5)10-4-6/h1-2,4,11-12H,3H2
InChIKeyBXSNYRRAKTUWNC-UHFFFAOYSA-N
XLogP-0.30
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.96
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4H-pyrrolo[2,3-b]pyridin-5-ylboronic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4H-pyrrolo[2,3-b]pyridin-5-ylboronic acid?
The IUPAC name of 4H-pyrrolo[2,3-b]pyridin-5-ylboronic acid (CID 140795457) is 4H-pyrrolo[2,3-b]pyridin-5-ylboronic acid.
What is the SMILES notation for 4H-pyrrolo[2,3-b]pyridin-5-ylboronic acid?
The canonical SMILES for 4H-pyrrolo[2,3-b]pyridin-5-ylboronic acid is OB(O)C1=CN=C2N=CC=C2C1.
What is the InChIKey of 4H-pyrrolo[2,3-b]pyridin-5-ylboronic acid?
The InChIKey is BXSNYRRAKTUWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BN2O2/c11-8(12)6-3-5-1-2-9-7(5)10-4-6/h1-2,4,11-12H,3H2.
What are the key properties of 4H-pyrrolo[2,3-b]pyridin-5-ylboronic acid?
4H-pyrrolo[2,3-b]pyridin-5-ylboronic acid has a molecular weight of 161.96 g/mol, XLogP of -0.30, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4H-pyrrolo[2,3-b]pyridin-5-ylboronic acid is sourced from PubChem (CID 140795457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).