3-iodo-1-methyl-4,5,6,7-tetrahydroindazole

C8H11IN2 — CID 71280279

IUPAC3-iodo-1-methyl-4,5,6,7-tetrahydroindazole
SMILESCn1nc(I)c2c1CCCC2
InChIInChI=1S/C8H11IN2/c1-11-7-5-3-2-4-6(7)8(9)10-11/h2-5H2,1H3
InChIKeyJXZQWUHPXGYZIG-UHFFFAOYSA-N
MW262.09 g/mol
LogP1.90
Rot. Bonds

About 3-iodo-1-methyl-4,5,6,7-tetrahydroindazole

3-iodo-1-methyl-4,5,6,7-tetrahydroindazole (PubChem CID 71280279) has the molecular formula C8H11IN2 and a molecular weight of 262.09 g/mol. Its IUPAC name is 3-iodo-1-methyl-4,5,6,7-tetrahydroindazole.

Molecular Properties

Compound Name3-iodo-1-methyl-4,5,6,7-tetrahydroindazole
PubChem CID71280279
Molecular FormulaC8H11IN2
Molecular Weight262.09 g/mol
Exact Mass262.00
IUPAC Name3-iodo-1-methyl-4,5,6,7-tetrahydroindazole
SMILESCn1nc(I)c2c1CCCC2
InChIInChI=1S/C8H11IN2/c1-11-7-5-3-2-4-6(7)8(9)10-11/h2-5H2,1H3
InChIKeyJXZQWUHPXGYZIG-UHFFFAOYSA-N
XLogP1.90
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.09
LogP ≤ 51.90
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-1-methyl-4,5,6,7-tetrahydroindazole?
The IUPAC name of 3-iodo-1-methyl-4,5,6,7-tetrahydroindazole (CID 71280279) is 3-iodo-1-methyl-4,5,6,7-tetrahydroindazole.
What is the SMILES notation for 3-iodo-1-methyl-4,5,6,7-tetrahydroindazole?
The canonical SMILES for 3-iodo-1-methyl-4,5,6,7-tetrahydroindazole is Cn1nc(I)c2c1CCCC2.
What is the InChIKey of 3-iodo-1-methyl-4,5,6,7-tetrahydroindazole?
The InChIKey is JXZQWUHPXGYZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11IN2/c1-11-7-5-3-2-4-6(7)8(9)10-11/h2-5H2,1H3.
What are the key properties of 3-iodo-1-methyl-4,5,6,7-tetrahydroindazole?
3-iodo-1-methyl-4,5,6,7-tetrahydroindazole has a molecular weight of 262.09 g/mol, XLogP of 1.90, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-1-methyl-4,5,6,7-tetrahydroindazole is sourced from PubChem (CID 71280279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).