2-(2-iodophenyl)-3-methyltetrazol-3-ium

C8H8IN4+ — CID 135058800

IUPAC2-(2-iodophenyl)-3-methyltetrazol-3-ium
SMILESC[n+]1ncnn1-c1ccccc1I
InChIInChI=1S/C8H8IN4/c1-12-10-6-11-13(12)8-5-3-2-4-7(8)9/h2-6H,1H3/q+1
InChIKeyZPYSXUXEICOPOK-UHFFFAOYSA-N
MW287.08 g/mol
LogP0.70
Rot. Bonds1

About 2-(2-iodophenyl)-3-methyltetrazol-3-ium

2-(2-iodophenyl)-3-methyltetrazol-3-ium (PubChem CID 135058800) has the molecular formula C8H8IN4+ and a molecular weight of 287.08 g/mol. Its IUPAC name is 2-(2-iodophenyl)-3-methyltetrazol-3-ium.

Molecular Properties

Compound Name2-(2-iodophenyl)-3-methyltetrazol-3-ium
PubChem CID135058800
Molecular FormulaC8H8IN4+
Molecular Weight287.08 g/mol
Exact Mass286.98
IUPAC Name2-(2-iodophenyl)-3-methyltetrazol-3-ium
SMILESC[n+]1ncnn1-c1ccccc1I
InChIInChI=1S/C8H8IN4/c1-12-10-6-11-13(12)8-5-3-2-4-7(8)9/h2-6H,1H3/q+1
InChIKeyZPYSXUXEICOPOK-UHFFFAOYSA-N
XLogP0.70
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.08
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-iodophenyl)-3-methyltetrazol-3-ium?
The IUPAC name of 2-(2-iodophenyl)-3-methyltetrazol-3-ium (CID 135058800) is 2-(2-iodophenyl)-3-methyltetrazol-3-ium.
What is the SMILES notation for 2-(2-iodophenyl)-3-methyltetrazol-3-ium?
The canonical SMILES for 2-(2-iodophenyl)-3-methyltetrazol-3-ium is C[n+]1ncnn1-c1ccccc1I.
What is the InChIKey of 2-(2-iodophenyl)-3-methyltetrazol-3-ium?
The InChIKey is ZPYSXUXEICOPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8IN4/c1-12-10-6-11-13(12)8-5-3-2-4-7(8)9/h2-6H,1H3/q+1.
What are the key properties of 2-(2-iodophenyl)-3-methyltetrazol-3-ium?
2-(2-iodophenyl)-3-methyltetrazol-3-ium has a molecular weight of 287.08 g/mol, XLogP of 0.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-iodophenyl)-3-methyltetrazol-3-ium is sourced from PubChem (CID 135058800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).