4-bromo-3-iodo-5-methyl-2H-indazole

C8H6BrIN2 — CID 74888873

IUPAC4-bromo-3-iodo-5-methyl-2H-indazole
SMILESCc1ccc2n[nH]c(I)c2c1Br
InChIInChI=1S/C8H6BrIN2/c1-4-2-3-5-6(7(4)9)8(10)12-11-5/h2-3H,1H3,(H,11,12)
InChIKeyZEICCHRQPJUCAR-UHFFFAOYSA-N
MW336.96 g/mol
LogP3.24
Rot. Bonds

About 4-bromo-3-iodo-5-methyl-2H-indazole

4-bromo-3-iodo-5-methyl-2H-indazole (PubChem CID 74888873) has the molecular formula C8H6BrIN2 and a molecular weight of 336.96 g/mol. Its IUPAC name is 4-bromo-3-iodo-5-methyl-2H-indazole.

Molecular Properties

Compound Name4-bromo-3-iodo-5-methyl-2H-indazole
PubChem CID74888873
Molecular FormulaC8H6BrIN2
Molecular Weight336.96 g/mol
Exact Mass335.88
IUPAC Name4-bromo-3-iodo-5-methyl-2H-indazole
SMILESCc1ccc2n[nH]c(I)c2c1Br
InChIInChI=1S/C8H6BrIN2/c1-4-2-3-5-6(7(4)9)8(10)12-11-5/h2-3H,1H3,(H,11,12)
InChIKeyZEICCHRQPJUCAR-UHFFFAOYSA-N
XLogP3.24
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.96
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-iodo-5-methyl-2H-indazole?
The IUPAC name of 4-bromo-3-iodo-5-methyl-2H-indazole (CID 74888873) is 4-bromo-3-iodo-5-methyl-2H-indazole.
What is the SMILES notation for 4-bromo-3-iodo-5-methyl-2H-indazole?
The canonical SMILES for 4-bromo-3-iodo-5-methyl-2H-indazole is Cc1ccc2n[nH]c(I)c2c1Br.
What is the InChIKey of 4-bromo-3-iodo-5-methyl-2H-indazole?
The InChIKey is ZEICCHRQPJUCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrIN2/c1-4-2-3-5-6(7(4)9)8(10)12-11-5/h2-3H,1H3,(H,11,12).
What are the key properties of 4-bromo-3-iodo-5-methyl-2H-indazole?
4-bromo-3-iodo-5-methyl-2H-indazole has a molecular weight of 336.96 g/mol, XLogP of 3.24, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-iodo-5-methyl-2H-indazole is sourced from PubChem (CID 74888873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).