5-tert-butyl-7-iodo-1,2-benzoxazole

C11H12INO — CID 13047566

IUPAC5-tert-butyl-7-iodo-1,2-benzoxazole
SMILESCC(C)(C)c1cc(I)c2oncc2c1
InChIInChI=1S/C11H12INO/c1-11(2,3)8-4-7-6-13-14-10(7)9(12)5-8/h4-6H,1-3H3
InChIKeyUGUYXPRZSWHAAX-UHFFFAOYSA-N
MW301.13 g/mol
LogP3.73
Rot. Bonds

About 5-tert-butyl-7-iodo-1,2-benzoxazole

5-tert-butyl-7-iodo-1,2-benzoxazole (PubChem CID 13047566) has the molecular formula C11H12INO and a molecular weight of 301.13 g/mol. Its IUPAC name is 5-tert-butyl-7-iodo-1,2-benzoxazole.

Molecular Properties

Compound Name5-tert-butyl-7-iodo-1,2-benzoxazole
PubChem CID13047566
Molecular FormulaC11H12INO
Molecular Weight301.13 g/mol
Exact Mass301.00
IUPAC Name5-tert-butyl-7-iodo-1,2-benzoxazole
SMILESCC(C)(C)c1cc(I)c2oncc2c1
InChIInChI=1S/C11H12INO/c1-11(2,3)8-4-7-6-13-14-10(7)9(12)5-8/h4-6H,1-3H3
InChIKeyUGUYXPRZSWHAAX-UHFFFAOYSA-N
XLogP3.73
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.13
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-7-iodo-1,2-benzoxazole?
The IUPAC name of 5-tert-butyl-7-iodo-1,2-benzoxazole (CID 13047566) is 5-tert-butyl-7-iodo-1,2-benzoxazole.
What is the SMILES notation for 5-tert-butyl-7-iodo-1,2-benzoxazole?
The canonical SMILES for 5-tert-butyl-7-iodo-1,2-benzoxazole is CC(C)(C)c1cc(I)c2oncc2c1.
What is the InChIKey of 5-tert-butyl-7-iodo-1,2-benzoxazole?
The InChIKey is UGUYXPRZSWHAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12INO/c1-11(2,3)8-4-7-6-13-14-10(7)9(12)5-8/h4-6H,1-3H3.
What are the key properties of 5-tert-butyl-7-iodo-1,2-benzoxazole?
5-tert-butyl-7-iodo-1,2-benzoxazole has a molecular weight of 301.13 g/mol, XLogP of 3.73, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-7-iodo-1,2-benzoxazole is sourced from PubChem (CID 13047566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).