2-tert-butyl-5-(iodomethyl)-1,3,4-oxadiazole

C7H11IN2O — CID 64786620

IUPAC2-tert-butyl-5-(iodomethyl)-1,3,4-oxadiazole
SMILESCC(C)(C)c1nnc(CI)o1
InChIInChI=1S/C7H11IN2O/c1-7(2,3)6-10-9-5(4-8)11-6/h4H2,1-3H3
InChIKeyXOORTROAVPAOGE-UHFFFAOYSA-N
MW266.08 g/mol
LogP2.30
Rot. Bonds1

About 2-tert-butyl-5-(iodomethyl)-1,3,4-oxadiazole

2-tert-butyl-5-(iodomethyl)-1,3,4-oxadiazole (PubChem CID 64786620) has the molecular formula C7H11IN2O and a molecular weight of 266.08 g/mol. Its IUPAC name is 2-tert-butyl-5-(iodomethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-tert-butyl-5-(iodomethyl)-1,3,4-oxadiazole
PubChem CID64786620
Molecular FormulaC7H11IN2O
Molecular Weight266.08 g/mol
Exact Mass265.99
IUPAC Name2-tert-butyl-5-(iodomethyl)-1,3,4-oxadiazole
SMILESCC(C)(C)c1nnc(CI)o1
InChIInChI=1S/C7H11IN2O/c1-7(2,3)6-10-9-5(4-8)11-6/h4H2,1-3H3
InChIKeyXOORTROAVPAOGE-UHFFFAOYSA-N
XLogP2.30
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.08
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-tert-butyl-5-(iodomethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-tert-butyl-5-(iodomethyl)-1,3,4-oxadiazole (CID 64786620) is 2-tert-butyl-5-(iodomethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-tert-butyl-5-(iodomethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-tert-butyl-5-(iodomethyl)-1,3,4-oxadiazole is CC(C)(C)c1nnc(CI)o1.
What is the InChIKey of 2-tert-butyl-5-(iodomethyl)-1,3,4-oxadiazole?
The InChIKey is XOORTROAVPAOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11IN2O/c1-7(2,3)6-10-9-5(4-8)11-6/h4H2,1-3H3.
What are the key properties of 2-tert-butyl-5-(iodomethyl)-1,3,4-oxadiazole?
2-tert-butyl-5-(iodomethyl)-1,3,4-oxadiazole has a molecular weight of 266.08 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(iodomethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 64786620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).