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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 159015287
CID 159015287
N-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine
CID 62138113
2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl-methylamino]ethanol
CID 62020627
ethyl 2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)acetate
CID 58747624
2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl-methylamino]-2-methylpropanoic acid
CID 55123359
2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
CID 89006177
tert-butyl N-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)ethyl]carbamate
CID 77231283
2-(azetidin-3-ylmethylsulfanylmethyl)-5-tert-butyl-1,3,4-oxadiazole
CID 66288839
2-[butyl-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]amino]ethanol
CID 62015618
2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl-(2,2,2-trifluoroethyl)amino]ethanol
CID 103856771
2-[[4-(bromomethyl)triazol-1-yl]methyl]-5-tert-butyl-1,3,4-oxadiazole
CID 62400109
2-tert-butyl-5-(1,2-oxazol-3-ylmethylsulfanylmethyl)-1,3,4-oxadiazole
CID 84587308

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).