(2-methylindazol-3-yl)boronic acid

C8H9BN2O2 — CID 57416388

IUPAC(2-methylindazol-3-yl)boronic acid
SMILESCn1nc2ccccc2c1B(O)O
InChIInChI=1S/C8H9BN2O2/c1-11-8(9(12)13)6-4-2-3-5-7(6)10-11/h2-5,12-13H,1H3
InChIKeyPIFJUSYPGXTVFZ-UHFFFAOYSA-N
MW175.98 g/mol
LogP-0.75
Rot. Bonds1

About (2-methylindazol-3-yl)boronic acid

(2-methylindazol-3-yl)boronic acid (PubChem CID 57416388) has the molecular formula C8H9BN2O2 and a molecular weight of 175.98 g/mol. Its IUPAC name is (2-methylindazol-3-yl)boronic acid.

Molecular Properties

Compound Name(2-methylindazol-3-yl)boronic acid
PubChem CID57416388
Molecular FormulaC8H9BN2O2
Molecular Weight175.98 g/mol
Exact Mass176.08
IUPAC Name(2-methylindazol-3-yl)boronic acid
SMILESCn1nc2ccccc2c1B(O)O
InChIInChI=1S/C8H9BN2O2/c1-11-8(9(12)13)6-4-2-3-5-7(6)10-11/h2-5,12-13H,1H3
InChIKeyPIFJUSYPGXTVFZ-UHFFFAOYSA-N
XLogP-0.75
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.98
LogP ≤ 5-0.75
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 (2-methylindazol-3-yl)boronic acid?
The IUPAC name of (2-methylindazol-3-yl)boronic acid (CID 57416388) is (2-methylindazol-3-yl)boronic acid.
What is the SMILES notation for (2-methylindazol-3-yl)boronic acid?
The canonical SMILES for (2-methylindazol-3-yl)boronic acid is Cn1nc2ccccc2c1B(O)O.
What is the InChIKey of (2-methylindazol-3-yl)boronic acid?
The InChIKey is PIFJUSYPGXTVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BN2O2/c1-11-8(9(12)13)6-4-2-3-5-7(6)10-11/h2-5,12-13H,1H3.
What are the key properties of (2-methylindazol-3-yl)boronic acid?
(2-methylindazol-3-yl)boronic acid has a molecular weight of 175.98 g/mol, XLogP of -0.75, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylindazol-3-yl)boronic acid is sourced from PubChem (CID 57416388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).