2-(3-methylpentan-3-yl)-1,3-benzoxazole

C13H17NO — CID 70835474

IUPAC2-(3-methylpentan-3-yl)-1,3-benzoxazole
SMILESCCC(C)(CC)c1nc2ccccc2o1
InChIInChI=1S/C13H17NO/c1-4-13(3,5-2)12-14-10-8-6-7-9-11(10)15-12/h6-9H,4-5H2,1-3H3
InChIKeyJLCDYOMKPASVFQ-UHFFFAOYSA-N
MW203.28 g/mol
LogP3.91
Rot. Bonds3

About 2-(3-methylpentan-3-yl)-1,3-benzoxazole

2-(3-methylpentan-3-yl)-1,3-benzoxazole (PubChem CID 70835474) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is 2-(3-methylpentan-3-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(3-methylpentan-3-yl)-1,3-benzoxazole
PubChem CID70835474
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name2-(3-methylpentan-3-yl)-1,3-benzoxazole
SMILESCCC(C)(CC)c1nc2ccccc2o1
InChIInChI=1S/C13H17NO/c1-4-13(3,5-2)12-14-10-8-6-7-9-11(10)15-12/h6-9H,4-5H2,1-3H3
InChIKeyJLCDYOMKPASVFQ-UHFFFAOYSA-N
XLogP3.91
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylpentan-3-yl)-1,3-benzoxazole?
The IUPAC name of 2-(3-methylpentan-3-yl)-1,3-benzoxazole (CID 70835474) is 2-(3-methylpentan-3-yl)-1,3-benzoxazole.
What is the SMILES notation for 2-(3-methylpentan-3-yl)-1,3-benzoxazole?
The canonical SMILES for 2-(3-methylpentan-3-yl)-1,3-benzoxazole is CCC(C)(CC)c1nc2ccccc2o1.
What is the InChIKey of 2-(3-methylpentan-3-yl)-1,3-benzoxazole?
The InChIKey is JLCDYOMKPASVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-4-13(3,5-2)12-14-10-8-6-7-9-11(10)15-12/h6-9H,4-5H2,1-3H3.
What are the key properties of 2-(3-methylpentan-3-yl)-1,3-benzoxazole?
2-(3-methylpentan-3-yl)-1,3-benzoxazole has a molecular weight of 203.28 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylpentan-3-yl)-1,3-benzoxazole is sourced from PubChem (CID 70835474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).