5-bromo-3-iodo-1-methylindazole

C8H6BrIN2 — CID 23156226

IUPAC5-bromo-3-iodo-1-methylindazole
SMILESCn1nc(I)c2cc(Br)ccc21
InChIInChI=1S/C8H6BrIN2/c1-12-7-3-2-5(9)4-6(7)8(10)11-12/h2-4H,1H3
InChIKeyKDKLJZGIJMKMRP-UHFFFAOYSA-N
MW336.96 g/mol
LogP2.94
Rot. Bonds

About 5-bromo-3-iodo-1-methylindazole

5-bromo-3-iodo-1-methylindazole (PubChem CID 23156226) has the molecular formula C8H6BrIN2 and a molecular weight of 336.96 g/mol. Its IUPAC name is 5-bromo-3-iodo-1-methylindazole.

Molecular Properties

Compound Name5-bromo-3-iodo-1-methylindazole
PubChem CID23156226
Molecular FormulaC8H6BrIN2
Molecular Weight336.96 g/mol
Exact Mass335.88
IUPAC Name5-bromo-3-iodo-1-methylindazole
SMILESCn1nc(I)c2cc(Br)ccc21
InChIInChI=1S/C8H6BrIN2/c1-12-7-3-2-5(9)4-6(7)8(10)11-12/h2-4H,1H3
InChIKeyKDKLJZGIJMKMRP-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 5-bromo-3-iodo-1-methylindazole?
The IUPAC name of 5-bromo-3-iodo-1-methylindazole (CID 23156226) is 5-bromo-3-iodo-1-methylindazole.
What is the SMILES notation for 5-bromo-3-iodo-1-methylindazole?
The canonical SMILES for 5-bromo-3-iodo-1-methylindazole is Cn1nc(I)c2cc(Br)ccc21.
What is the InChIKey of 5-bromo-3-iodo-1-methylindazole?
The InChIKey is KDKLJZGIJMKMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrIN2/c1-12-7-3-2-5(9)4-6(7)8(10)11-12/h2-4H,1H3.
What are the key properties of 5-bromo-3-iodo-1-methylindazole?
5-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 5-bromo-3-iodo-1-methylindazole is sourced from PubChem (CID 23156226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).