2-iodobenzotriazole

C6H4IN3 — CID 121405033

IUPAC2-iodobenzotriazole
SMILESIn1nc2ccccc2n1
InChIInChI=1S/C6H4IN3/c7-10-8-5-3-1-2-4-6(5)9-10/h1-4H
InChIKeyANVRJNJZSNXWGX-UHFFFAOYSA-N
MW245.02 g/mol
LogP1.63
Rot. Bonds

About 2-iodobenzotriazole

2-iodobenzotriazole (PubChem CID 121405033) has the molecular formula C6H4IN3 and a molecular weight of 245.02 g/mol. Its IUPAC name is 2-iodobenzotriazole.

Molecular Properties

Compound Name2-iodobenzotriazole
PubChem CID121405033
Molecular FormulaC6H4IN3
Molecular Weight245.02 g/mol
Exact Mass244.94
IUPAC Name2-iodobenzotriazole
SMILESIn1nc2ccccc2n1
InChIInChI=1S/C6H4IN3/c7-10-8-5-3-1-2-4-6(5)9-10/h1-4H
InChIKeyANVRJNJZSNXWGX-UHFFFAOYSA-N
XLogP1.63
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.02
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 10397800
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CID 69035511

Frequently Asked Questions

What is the IUPAC name of 2-iodobenzotriazole?
The IUPAC name of 2-iodobenzotriazole (CID 121405033) is 2-iodobenzotriazole.
What is the SMILES notation for 2-iodobenzotriazole?
The canonical SMILES for 2-iodobenzotriazole is In1nc2ccccc2n1.
What is the InChIKey of 2-iodobenzotriazole?
The InChIKey is ANVRJNJZSNXWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4IN3/c7-10-8-5-3-1-2-4-6(5)9-10/h1-4H.
What are the key properties of 2-iodobenzotriazole?
2-iodobenzotriazole has a molecular weight of 245.02 g/mol, XLogP of 1.63, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodobenzotriazole is sourced from PubChem (CID 121405033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).