3-iodo-2,6-dimethylindazole

C9H9IN2 — CID 90223545

IUPAC3-iodo-2,6-dimethylindazole
SMILESCc1ccc2c(I)n(C)nc2c1
InChIInChI=1S/C9H9IN2/c1-6-3-4-7-8(5-6)11-12(2)9(7)10/h3-5H,1-2H3
InChIKeyJNRWDXILTDRWHO-UHFFFAOYSA-N
MW272.09 g/mol
LogP2.49
Rot. Bonds

About 3-iodo-2,6-dimethylindazole

3-iodo-2,6-dimethylindazole (PubChem CID 90223545) has the molecular formula C9H9IN2 and a molecular weight of 272.09 g/mol. Its IUPAC name is 3-iodo-2,6-dimethylindazole.

Molecular Properties

Compound Name3-iodo-2,6-dimethylindazole
PubChem CID90223545
Molecular FormulaC9H9IN2
Molecular Weight272.09 g/mol
Exact Mass271.98
IUPAC Name3-iodo-2,6-dimethylindazole
SMILESCc1ccc2c(I)n(C)nc2c1
InChIInChI=1S/C9H9IN2/c1-6-3-4-7-8(5-6)11-12(2)9(7)10/h3-5H,1-2H3
InChIKeyJNRWDXILTDRWHO-UHFFFAOYSA-N
XLogP2.49
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.09
LogP ≤ 52.49
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 3-iodo-2,6-dimethylindazole?
The IUPAC name of 3-iodo-2,6-dimethylindazole (CID 90223545) is 3-iodo-2,6-dimethylindazole.
What is the SMILES notation for 3-iodo-2,6-dimethylindazole?
The canonical SMILES for 3-iodo-2,6-dimethylindazole is Cc1ccc2c(I)n(C)nc2c1.
What is the InChIKey of 3-iodo-2,6-dimethylindazole?
The InChIKey is JNRWDXILTDRWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9IN2/c1-6-3-4-7-8(5-6)11-12(2)9(7)10/h3-5H,1-2H3.
What are the key properties of 3-iodo-2,6-dimethylindazole?
3-iodo-2,6-dimethylindazole has a molecular weight of 272.09 g/mol, XLogP of 2.49, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-2,6-dimethylindazole is sourced from PubChem (CID 90223545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).