(3-bromo-5-methyl-2H-indazol-4-yl)boronic acid

C8H8BBrN2O2 — CID 133061655

IUPAC(3-bromo-5-methyl-2H-indazol-4-yl)boronic acid
SMILESCc1ccc2n[nH]c(Br)c2c1B(O)O
InChIInChI=1S/C8H8BBrN2O2/c1-4-2-3-5-6(7(4)9(13)14)8(10)12-11-5/h2-3,13-14H,1H3,(H,11,12)
InChIKeyDGIUFFCQXRRNNZ-UHFFFAOYSA-N
MW254.88 g/mol
LogP0.31
Rot. Bonds1

About (3-bromo-5-methyl-2H-indazol-4-yl)boronic acid

(3-bromo-5-methyl-2H-indazol-4-yl)boronic acid (PubChem CID 133061655) has the molecular formula C8H8BBrN2O2 and a molecular weight of 254.88 g/mol. Its IUPAC name is (3-bromo-5-methyl-2H-indazol-4-yl)boronic acid.

Molecular Properties

Compound Name(3-bromo-5-methyl-2H-indazol-4-yl)boronic acid
PubChem CID133061655
Molecular FormulaC8H8BBrN2O2
Molecular Weight254.88 g/mol
Exact Mass253.99
IUPAC Name(3-bromo-5-methyl-2H-indazol-4-yl)boronic acid
SMILESCc1ccc2n[nH]c(Br)c2c1B(O)O
InChIInChI=1S/C8H8BBrN2O2/c1-4-2-3-5-6(7(4)9(13)14)8(10)12-11-5/h2-3,13-14H,1H3,(H,11,12)
InChIKeyDGIUFFCQXRRNNZ-UHFFFAOYSA-N
XLogP0.31
TPSA69.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.88
LogP ≤ 50.31
H-Bond Donors ≤ 53
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 (3-bromo-5-methyl-2H-indazol-4-yl)boronic acid?
The IUPAC name of (3-bromo-5-methyl-2H-indazol-4-yl)boronic acid (CID 133061655) is (3-bromo-5-methyl-2H-indazol-4-yl)boronic acid.
What is the SMILES notation for (3-bromo-5-methyl-2H-indazol-4-yl)boronic acid?
The canonical SMILES for (3-bromo-5-methyl-2H-indazol-4-yl)boronic acid is Cc1ccc2n[nH]c(Br)c2c1B(O)O.
What is the InChIKey of (3-bromo-5-methyl-2H-indazol-4-yl)boronic acid?
The InChIKey is DGIUFFCQXRRNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BBrN2O2/c1-4-2-3-5-6(7(4)9(13)14)8(10)12-11-5/h2-3,13-14H,1H3,(H,11,12).
What are the key properties of (3-bromo-5-methyl-2H-indazol-4-yl)boronic acid?
(3-bromo-5-methyl-2H-indazol-4-yl)boronic acid has a molecular weight of 254.88 g/mol, XLogP of 0.31, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-methyl-2H-indazol-4-yl)boronic acid is sourced from PubChem (CID 133061655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).