6-tert-butyl-1,3-benzoxazole

C11H13NO — CID 20628630

IUPAC6-tert-butyl-1,3-benzoxazole
SMILESCC(C)(C)c1ccc2ncoc2c1
InChIInChI=1S/C11H13NO/c1-11(2,3)8-4-5-9-10(6-8)13-7-12-9/h4-7H,1-3H3
InChIKeyGCLZJUGOLFECKW-UHFFFAOYSA-N
MW175.23 g/mol
LogP3.13
Rot. Bonds

About 6-tert-butyl-1,3-benzoxazole

6-tert-butyl-1,3-benzoxazole (PubChem CID 20628630) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is 6-tert-butyl-1,3-benzoxazole.

Molecular Properties

Compound Name6-tert-butyl-1,3-benzoxazole
PubChem CID20628630
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name6-tert-butyl-1,3-benzoxazole
SMILESCC(C)(C)c1ccc2ncoc2c1
InChIInChI=1S/C11H13NO/c1-11(2,3)8-4-5-9-10(6-8)13-7-12-9/h4-7H,1-3H3
InChIKeyGCLZJUGOLFECKW-UHFFFAOYSA-N
XLogP3.13
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-1,3-benzoxazole?
The IUPAC name of 6-tert-butyl-1,3-benzoxazole (CID 20628630) is 6-tert-butyl-1,3-benzoxazole.
What is the SMILES notation for 6-tert-butyl-1,3-benzoxazole?
The canonical SMILES for 6-tert-butyl-1,3-benzoxazole is CC(C)(C)c1ccc2ncoc2c1.
What is the InChIKey of 6-tert-butyl-1,3-benzoxazole?
The InChIKey is GCLZJUGOLFECKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO/c1-11(2,3)8-4-5-9-10(6-8)13-7-12-9/h4-7H,1-3H3.
What are the key properties of 6-tert-butyl-1,3-benzoxazole?
6-tert-butyl-1,3-benzoxazole has a molecular weight of 175.23 g/mol, XLogP of 3.13, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-1,3-benzoxazole is sourced from PubChem (CID 20628630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).