5-iodo-2-(oxiran-2-ylmethyl)benzotriazole

C9H8IN3O — CID 88538514

IUPAC5-iodo-2-(oxiran-2-ylmethyl)benzotriazole
SMILESIc1ccc2nn(CC3CO3)nc2c1
InChIInChI=1S/C9H8IN3O/c10-6-1-2-8-9(3-6)12-13(11-8)4-7-5-14-7/h1-3,7H,4-5H2
InChIKeyWBVFRGICOWQNBH-UHFFFAOYSA-N
MW301.09 g/mol
LogP1.43
Rot. Bonds2

About 5-iodo-2-(oxiran-2-ylmethyl)benzotriazole

5-iodo-2-(oxiran-2-ylmethyl)benzotriazole (PubChem CID 88538514) has the molecular formula C9H8IN3O and a molecular weight of 301.09 g/mol. Its IUPAC name is 5-iodo-2-(oxiran-2-ylmethyl)benzotriazole.

Molecular Properties

Compound Name5-iodo-2-(oxiran-2-ylmethyl)benzotriazole
PubChem CID88538514
Molecular FormulaC9H8IN3O
Molecular Weight301.09 g/mol
Exact Mass300.97
IUPAC Name5-iodo-2-(oxiran-2-ylmethyl)benzotriazole
SMILESIc1ccc2nn(CC3CO3)nc2c1
InChIInChI=1S/C9H8IN3O/c10-6-1-2-8-9(3-6)12-13(11-8)4-7-5-14-7/h1-3,7H,4-5H2
InChIKeyWBVFRGICOWQNBH-UHFFFAOYSA-N
XLogP1.43
TPSA43.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.09
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-(oxiran-2-ylmethyl)benzotriazole?
The IUPAC name of 5-iodo-2-(oxiran-2-ylmethyl)benzotriazole (CID 88538514) is 5-iodo-2-(oxiran-2-ylmethyl)benzotriazole.
What is the SMILES notation for 5-iodo-2-(oxiran-2-ylmethyl)benzotriazole?
The canonical SMILES for 5-iodo-2-(oxiran-2-ylmethyl)benzotriazole is Ic1ccc2nn(CC3CO3)nc2c1.
What is the InChIKey of 5-iodo-2-(oxiran-2-ylmethyl)benzotriazole?
The InChIKey is WBVFRGICOWQNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8IN3O/c10-6-1-2-8-9(3-6)12-13(11-8)4-7-5-14-7/h1-3,7H,4-5H2.
What are the key properties of 5-iodo-2-(oxiran-2-ylmethyl)benzotriazole?
5-iodo-2-(oxiran-2-ylmethyl)benzotriazole has a molecular weight of 301.09 g/mol, XLogP of 1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-(oxiran-2-ylmethyl)benzotriazole is sourced from PubChem (CID 88538514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).