(1-methylindazol-4-yl)boronic acid;hydrochloride

C8H10BClN2O2 — CID 46738036

IUPAC(1-methylindazol-4-yl)boronic acid;hydrochloride
SMILESCl.Cn1ncc2c(B(O)O)cccc21
InChIInChI=1S/C8H9BN2O2.ClH/c1-11-8-4-2-3-7(9(12)13)6(8)5-10-11;/h2-5,12-13H,1H3;1H
InChIKeyKHFSEMAIXIWYGM-UHFFFAOYSA-N
MW212.45 g/mol
LogP-0.33
Rot. Bonds1

About (1-methylindazol-4-yl)boronic acid;hydrochloride

(1-methylindazol-4-yl)boronic acid;hydrochloride (PubChem CID 46738036) has the molecular formula C8H10BClN2O2 and a molecular weight of 212.45 g/mol. Its IUPAC name is (1-methylindazol-4-yl)boronic acid;hydrochloride.

Molecular Properties

Compound Name(1-methylindazol-4-yl)boronic acid;hydrochloride
PubChem CID46738036
Molecular FormulaC8H10BClN2O2
Molecular Weight212.45 g/mol
Exact Mass212.05
IUPAC Name(1-methylindazol-4-yl)boronic acid;hydrochloride
SMILESCl.Cn1ncc2c(B(O)O)cccc21
InChIInChI=1S/C8H9BN2O2.ClH/c1-11-8-4-2-3-7(9(12)13)6(8)5-10-11;/h2-5,12-13H,1H3;1H
InChIKeyKHFSEMAIXIWYGM-UHFFFAOYSA-N
XLogP-0.33
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.45
LogP ≤ 5-0.33
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 (1-methylindazol-4-yl)boronic acid;hydrochloride?
The IUPAC name of (1-methylindazol-4-yl)boronic acid;hydrochloride (CID 46738036) is (1-methylindazol-4-yl)boronic acid;hydrochloride.
What is the SMILES notation for (1-methylindazol-4-yl)boronic acid;hydrochloride?
The canonical SMILES for (1-methylindazol-4-yl)boronic acid;hydrochloride is Cl.Cn1ncc2c(B(O)O)cccc21.
What is the InChIKey of (1-methylindazol-4-yl)boronic acid;hydrochloride?
The InChIKey is KHFSEMAIXIWYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BN2O2.ClH/c1-11-8-4-2-3-7(9(12)13)6(8)5-10-11;/h2-5,12-13H,1H3;1H.
What are the key properties of (1-methylindazol-4-yl)boronic acid;hydrochloride?
(1-methylindazol-4-yl)boronic acid;hydrochloride has a molecular weight of 212.45 g/mol, XLogP of -0.33, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylindazol-4-yl)boronic acid;hydrochloride is sourced from PubChem (CID 46738036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).