6-(2,2-dimethylpropyl)-1,3-benzoxazole

C12H15NO — CID 59139810

IUPAC6-(2,2-dimethylpropyl)-1,3-benzoxazole
SMILESCC(C)(C)Cc1ccc2ncoc2c1
InChIInChI=1S/C12H15NO/c1-12(2,3)7-9-4-5-10-11(6-9)14-8-13-10/h4-6,8H,7H2,1-3H3
InChIKeyAAJBJMVTIFMYEZ-UHFFFAOYSA-N
MW189.26 g/mol
LogP3.42
Rot. Bonds1

About 6-(2,2-dimethylpropyl)-1,3-benzoxazole

6-(2,2-dimethylpropyl)-1,3-benzoxazole (PubChem CID 59139810) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 6-(2,2-dimethylpropyl)-1,3-benzoxazole.

Molecular Properties

Compound Name6-(2,2-dimethylpropyl)-1,3-benzoxazole
PubChem CID59139810
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name6-(2,2-dimethylpropyl)-1,3-benzoxazole
SMILESCC(C)(C)Cc1ccc2ncoc2c1
InChIInChI=1S/C12H15NO/c1-12(2,3)7-9-4-5-10-11(6-9)14-8-13-10/h4-6,8H,7H2,1-3H3
InChIKeyAAJBJMVTIFMYEZ-UHFFFAOYSA-N
XLogP3.42
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(2,2-dimethylpropyl)-1,3-benzoxazole?
The IUPAC name of 6-(2,2-dimethylpropyl)-1,3-benzoxazole (CID 59139810) is 6-(2,2-dimethylpropyl)-1,3-benzoxazole.
What is the SMILES notation for 6-(2,2-dimethylpropyl)-1,3-benzoxazole?
The canonical SMILES for 6-(2,2-dimethylpropyl)-1,3-benzoxazole is CC(C)(C)Cc1ccc2ncoc2c1.
What is the InChIKey of 6-(2,2-dimethylpropyl)-1,3-benzoxazole?
The InChIKey is AAJBJMVTIFMYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-12(2,3)7-9-4-5-10-11(6-9)14-8-13-10/h4-6,8H,7H2,1-3H3.
What are the key properties of 6-(2,2-dimethylpropyl)-1,3-benzoxazole?
6-(2,2-dimethylpropyl)-1,3-benzoxazole has a molecular weight of 189.26 g/mol, XLogP of 3.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-dimethylpropyl)-1,3-benzoxazole is sourced from PubChem (CID 59139810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).