3-(4-tert-butylphenyl)-3-oxopropanenitrile

C13H15NO — CID 2063293

IUPAC3-(4-tert-butylphenyl)-3-oxopropanenitrile
SMILESCC(C)(C)c1ccc(C(=O)CC#N)cc1
InChIInChI=1S/C13H15NO/c1-13(2,3)11-6-4-10(5-7-11)12(15)8-9-14/h4-7H,8H2,1-3H3
InChIKeyLKZFEKFWLCDIBF-UHFFFAOYSA-N
MW201.27 g/mol
LogP3.08
Rot. Bonds2

About 3-(4-tert-butylphenyl)-3-oxopropanenitrile

3-(4-tert-butylphenyl)-3-oxopropanenitrile (PubChem CID 2063293) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-3-oxopropanenitrile
PubChem CID2063293
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name3-(4-tert-butylphenyl)-3-oxopropanenitrile
SMILESCC(C)(C)c1ccc(C(=O)CC#N)cc1
InChIInChI=1S/C13H15NO/c1-13(2,3)11-6-4-10(5-7-11)12(15)8-9-14/h4-7H,8H2,1-3H3
InChIKeyLKZFEKFWLCDIBF-UHFFFAOYSA-N
XLogP3.08
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(4-tert-butylphenyl)-3-oxopropanenitrile (CID 2063293) is 3-(4-tert-butylphenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(4-tert-butylphenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(4-tert-butylphenyl)-3-oxopropanenitrile is CC(C)(C)c1ccc(C(=O)CC#N)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-3-oxopropanenitrile?
The InChIKey is LKZFEKFWLCDIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c1-13(2,3)11-6-4-10(5-7-11)12(15)8-9-14/h4-7H,8H2,1-3H3.
What are the key properties of 3-(4-tert-butylphenyl)-3-oxopropanenitrile?
3-(4-tert-butylphenyl)-3-oxopropanenitrile has a molecular weight of 201.27 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-3-oxopropanenitrile is sourced from PubChem (CID 2063293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).