6-bromo-3-iodo-1-methylindazole

C8H6BrIN2 — CID 76846143

IUPAC6-bromo-3-iodo-1-methylindazole
SMILESCn1nc(I)c2ccc(Br)cc21
InChIInChI=1S/C8H6BrIN2/c1-12-7-4-5(9)2-3-6(7)8(10)11-12/h2-4H,1H3
InChIKeyMENLMBSCMKXEFP-UHFFFAOYSA-N
MW336.96 g/mol
LogP2.94
Rot. Bonds

About 6-bromo-3-iodo-1-methylindazole

6-bromo-3-iodo-1-methylindazole (PubChem CID 76846143) has the molecular formula C8H6BrIN2 and a molecular weight of 336.96 g/mol. Its IUPAC name is 6-bromo-3-iodo-1-methylindazole.

Molecular Properties

Compound Name6-bromo-3-iodo-1-methylindazole
PubChem CID76846143
Molecular FormulaC8H6BrIN2
Molecular Weight336.96 g/mol
Exact Mass335.88
IUPAC Name6-bromo-3-iodo-1-methylindazole
SMILESCn1nc(I)c2ccc(Br)cc21
InChIInChI=1S/C8H6BrIN2/c1-12-7-4-5(9)2-3-6(7)8(10)11-12/h2-4H,1H3
InChIKeyMENLMBSCMKXEFP-UHFFFAOYSA-N
XLogP2.94
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.96
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-iodo-1-methylindazole?
The IUPAC name of 6-bromo-3-iodo-1-methylindazole (CID 76846143) is 6-bromo-3-iodo-1-methylindazole.
What is the SMILES notation for 6-bromo-3-iodo-1-methylindazole?
The canonical SMILES for 6-bromo-3-iodo-1-methylindazole is Cn1nc(I)c2ccc(Br)cc21.
What is the InChIKey of 6-bromo-3-iodo-1-methylindazole?
The InChIKey is MENLMBSCMKXEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrIN2/c1-12-7-4-5(9)2-3-6(7)8(10)11-12/h2-4H,1H3.
What are the key properties of 6-bromo-3-iodo-1-methylindazole?
6-bromo-3-iodo-1-methylindazole has a molecular weight of 336.96 g/mol, XLogP of 2.94, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-iodo-1-methylindazole is sourced from PubChem (CID 76846143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).