6-iodo-1-methylbenzotriazole

C7H6IN3 — CID 121232021

IUPAC6-iodo-1-methylbenzotriazole
SMILESCn1nnc2ccc(I)cc21
InChIInChI=1S/C7H6IN3/c1-11-7-4-5(8)2-3-6(7)9-10-11/h2-4H,1H3
InChIKeyLXWBWEMNGXUZDX-UHFFFAOYSA-N
MW259.05 g/mol
LogP1.57
Rot. Bonds

About 6-iodo-1-methylbenzotriazole

6-iodo-1-methylbenzotriazole (PubChem CID 121232021) has the molecular formula C7H6IN3 and a molecular weight of 259.05 g/mol. Its IUPAC name is 6-iodo-1-methylbenzotriazole.

Molecular Properties

Compound Name6-iodo-1-methylbenzotriazole
PubChem CID121232021
Molecular FormulaC7H6IN3
Molecular Weight259.05 g/mol
Exact Mass258.96
IUPAC Name6-iodo-1-methylbenzotriazole
SMILESCn1nnc2ccc(I)cc21
InChIInChI=1S/C7H6IN3/c1-11-7-4-5(8)2-3-6(7)9-10-11/h2-4H,1H3
InChIKeyLXWBWEMNGXUZDX-UHFFFAOYSA-N
XLogP1.57
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.05
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-iodo-1-methylbenzotriazole?
The IUPAC name of 6-iodo-1-methylbenzotriazole (CID 121232021) is 6-iodo-1-methylbenzotriazole.
What is the SMILES notation for 6-iodo-1-methylbenzotriazole?
The canonical SMILES for 6-iodo-1-methylbenzotriazole is Cn1nnc2ccc(I)cc21.
What is the InChIKey of 6-iodo-1-methylbenzotriazole?
The InChIKey is LXWBWEMNGXUZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6IN3/c1-11-7-4-5(8)2-3-6(7)9-10-11/h2-4H,1H3.
What are the key properties of 6-iodo-1-methylbenzotriazole?
6-iodo-1-methylbenzotriazole has a molecular weight of 259.05 g/mol, XLogP of 1.57, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-1-methylbenzotriazole is sourced from PubChem (CID 121232021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).