4-(2-cyanopropan-2-yloxy)benzonitrile

C11H10N2O — CID 117052675

IUPAC4-(2-cyanopropan-2-yloxy)benzonitrile
SMILESCC(C)(C#N)Oc1ccc(C#N)cc1
InChIInChI=1S/C11H10N2O/c1-11(2,8-13)14-10-5-3-9(7-12)4-6-10/h3-6H,1-2H3
InChIKeyLMUGYLYQDFGLJB-UHFFFAOYSA-N
MW186.21 g/mol
LogP2.24
Rot. Bonds2

About 4-(2-cyanopropan-2-yloxy)benzonitrile

4-(2-cyanopropan-2-yloxy)benzonitrile (PubChem CID 117052675) has the molecular formula C11H10N2O and a molecular weight of 186.21 g/mol. Its IUPAC name is 4-(2-cyanopropan-2-yloxy)benzonitrile.

Molecular Properties

Compound Name4-(2-cyanopropan-2-yloxy)benzonitrile
PubChem CID117052675
Molecular FormulaC11H10N2O
Molecular Weight186.21 g/mol
Exact Mass186.08
IUPAC Name4-(2-cyanopropan-2-yloxy)benzonitrile
SMILESCC(C)(C#N)Oc1ccc(C#N)cc1
InChIInChI=1S/C11H10N2O/c1-11(2,8-13)14-10-5-3-9(7-12)4-6-10/h3-6H,1-2H3
InChIKeyLMUGYLYQDFGLJB-UHFFFAOYSA-N
XLogP2.24
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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azane;benzene-1,4-dicarbonitrile
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4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]benzonitrile
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4-[2-(4-ethoxyphenoxy)ethoxy]benzonitrile
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4-[3-(3,3-dimethylbutoxy)propoxy]benzonitrile
CID 66233382
4-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxyethoxy]benzonitrile
CID 156831663
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CID 174617791
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Frequently Asked Questions

What is the IUPAC name of 4-(2-cyanopropan-2-yloxy)benzonitrile?
The IUPAC name of 4-(2-cyanopropan-2-yloxy)benzonitrile (CID 117052675) is 4-(2-cyanopropan-2-yloxy)benzonitrile.
What is the SMILES notation for 4-(2-cyanopropan-2-yloxy)benzonitrile?
The canonical SMILES for 4-(2-cyanopropan-2-yloxy)benzonitrile is CC(C)(C#N)Oc1ccc(C#N)cc1.
What is the InChIKey of 4-(2-cyanopropan-2-yloxy)benzonitrile?
The InChIKey is LMUGYLYQDFGLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O/c1-11(2,8-13)14-10-5-3-9(7-12)4-6-10/h3-6H,1-2H3.
What are the key properties of 4-(2-cyanopropan-2-yloxy)benzonitrile?
4-(2-cyanopropan-2-yloxy)benzonitrile has a molecular weight of 186.21 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyanopropan-2-yloxy)benzonitrile is sourced from PubChem (CID 117052675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).