5-(2-iodopropan-2-yl)-2-methyltetrazole

C5H9IN4 — CID 163520419

IUPAC5-(2-iodopropan-2-yl)-2-methyltetrazole
SMILESCn1nnc(C(C)(C)I)n1
InChIInChI=1S/C5H9IN4/c1-5(2,6)4-7-9-10(3)8-4/h1-3H3
InChIKeyDKILOBHXQLTFGC-UHFFFAOYSA-N
MW252.06 g/mol
LogP0.88
Rot. Bonds1

About 5-(2-iodopropan-2-yl)-2-methyltetrazole

5-(2-iodopropan-2-yl)-2-methyltetrazole (PubChem CID 163520419) has the molecular formula C5H9IN4 and a molecular weight of 252.06 g/mol. Its IUPAC name is 5-(2-iodopropan-2-yl)-2-methyltetrazole.

Molecular Properties

Compound Name5-(2-iodopropan-2-yl)-2-methyltetrazole
PubChem CID163520419
Molecular FormulaC5H9IN4
Molecular Weight252.06 g/mol
Exact Mass251.99
IUPAC Name5-(2-iodopropan-2-yl)-2-methyltetrazole
SMILESCn1nnc(C(C)(C)I)n1
InChIInChI=1S/C5H9IN4/c1-5(2,6)4-7-9-10(3)8-4/h1-3H3
InChIKeyDKILOBHXQLTFGC-UHFFFAOYSA-N
XLogP0.88
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.06
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-iodopropan-2-yl)-2-methyltetrazole?
The IUPAC name of 5-(2-iodopropan-2-yl)-2-methyltetrazole (CID 163520419) is 5-(2-iodopropan-2-yl)-2-methyltetrazole.
What is the SMILES notation for 5-(2-iodopropan-2-yl)-2-methyltetrazole?
The canonical SMILES for 5-(2-iodopropan-2-yl)-2-methyltetrazole is Cn1nnc(C(C)(C)I)n1.
What is the InChIKey of 5-(2-iodopropan-2-yl)-2-methyltetrazole?
The InChIKey is DKILOBHXQLTFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9IN4/c1-5(2,6)4-7-9-10(3)8-4/h1-3H3.
What are the key properties of 5-(2-iodopropan-2-yl)-2-methyltetrazole?
5-(2-iodopropan-2-yl)-2-methyltetrazole has a molecular weight of 252.06 g/mol, XLogP of 0.88, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-iodopropan-2-yl)-2-methyltetrazole is sourced from PubChem (CID 163520419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).