2-(4-tert-butylphenoxy)benzonitrile

C17H17NO — CID 16756904

IUPAC2-(4-tert-butylphenoxy)benzonitrile
SMILESCC(C)(C)c1ccc(Oc2ccccc2C#N)cc1
InChIInChI=1S/C17H17NO/c1-17(2,3)14-8-10-15(11-9-14)19-16-7-5-4-6-13(16)12-18/h4-11H,1-3H3
InChIKeyXVYJCIOYMVTTTO-UHFFFAOYSA-N
MW251.33 g/mol
LogP4.65
Rot. Bonds2

About 2-(4-tert-butylphenoxy)benzonitrile

2-(4-tert-butylphenoxy)benzonitrile (PubChem CID 16756904) has the molecular formula C17H17NO and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-(4-tert-butylphenoxy)benzonitrile.

Molecular Properties

Compound Name2-(4-tert-butylphenoxy)benzonitrile
PubChem CID16756904
Molecular FormulaC17H17NO
Molecular Weight251.33 g/mol
Exact Mass251.13
IUPAC Name2-(4-tert-butylphenoxy)benzonitrile
SMILESCC(C)(C)c1ccc(Oc2ccccc2C#N)cc1
InChIInChI=1S/C17H17NO/c1-17(2,3)14-8-10-15(11-9-14)19-16-7-5-4-6-13(16)12-18/h4-11H,1-3H3
InChIKeyXVYJCIOYMVTTTO-UHFFFAOYSA-N
XLogP4.65
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenoxy)benzonitrile?
The IUPAC name of 2-(4-tert-butylphenoxy)benzonitrile (CID 16756904) is 2-(4-tert-butylphenoxy)benzonitrile.
What is the SMILES notation for 2-(4-tert-butylphenoxy)benzonitrile?
The canonical SMILES for 2-(4-tert-butylphenoxy)benzonitrile is CC(C)(C)c1ccc(Oc2ccccc2C#N)cc1.
What is the InChIKey of 2-(4-tert-butylphenoxy)benzonitrile?
The InChIKey is XVYJCIOYMVTTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO/c1-17(2,3)14-8-10-15(11-9-14)19-16-7-5-4-6-13(16)12-18/h4-11H,1-3H3.
What are the key properties of 2-(4-tert-butylphenoxy)benzonitrile?
2-(4-tert-butylphenoxy)benzonitrile has a molecular weight of 251.33 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenoxy)benzonitrile is sourced from PubChem (CID 16756904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).