5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;hydrochloride

C13H18BClN2O2 — CID 134128525

IUPAC5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;hydrochloride
SMILESCC1(C)OB(c2ccc3[nH]ncc3c2)OC1(C)C.Cl
InChIInChI=1S/C13H17BN2O2.ClH/c1-12(2)13(3,4)18-14(17-12)10-5-6-11-9(7-10)8-15-16-11;/h5-8H,1-4H3,(H,15,16);1H
InChIKeyLYTXOTITVGYANP-UHFFFAOYSA-N
MW280.56 g/mol
LogP2.28
Rot. Bonds1

About 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;hydrochloride

5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;hydrochloride (PubChem CID 134128525) has the molecular formula C13H18BClN2O2 and a molecular weight of 280.56 g/mol. Its IUPAC name is 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;hydrochloride.

Molecular Properties

Compound Name5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;hydrochloride
PubChem CID134128525
Molecular FormulaC13H18BClN2O2
Molecular Weight280.56 g/mol
Exact Mass280.11
IUPAC Name5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;hydrochloride
SMILESCC1(C)OB(c2ccc3[nH]ncc3c2)OC1(C)C.Cl
InChIInChI=1S/C13H17BN2O2.ClH/c1-12(2)13(3,4)18-14(17-12)10-5-6-11-9(7-10)8-15-16-11;/h5-8H,1-4H3,(H,15,16);1H
InChIKeyLYTXOTITVGYANP-UHFFFAOYSA-N
XLogP2.28
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.56
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;hydrochloride?
The IUPAC name of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;hydrochloride (CID 134128525) is 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;hydrochloride.
What is the SMILES notation for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;hydrochloride?
The canonical SMILES for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;hydrochloride is CC1(C)OB(c2ccc3[nH]ncc3c2)OC1(C)C.Cl.
What is the InChIKey of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;hydrochloride?
The InChIKey is LYTXOTITVGYANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BN2O2.ClH/c1-12(2)13(3,4)18-14(17-12)10-5-6-11-9(7-10)8-15-16-11;/h5-8H,1-4H3,(H,15,16);1H.
What are the key properties of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;hydrochloride?
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;hydrochloride has a molecular weight of 280.56 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;hydrochloride is sourced from PubChem (CID 134128525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).