3-cyclobutyl-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile

C16H19NO — CID 43334780

IUPAC3-cyclobutyl-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile
SMILESCC(C)c1ccc(C(C#N)C(=O)C2CCC2)cc1
InChIInChI=1S/C16H19NO/c1-11(2)12-6-8-13(9-7-12)15(10-17)16(18)14-4-3-5-14/h6-9,11,14-15H,3-5H2,1-2H3
InChIKeyRKQSXKQGIYCRSY-UHFFFAOYSA-N
MW241.33 g/mol
LogP3.79
Rot. Bonds4

About 3-cyclobutyl-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile

3-cyclobutyl-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile (PubChem CID 43334780) has the molecular formula C16H19NO and a molecular weight of 241.33 g/mol. Its IUPAC name is 3-cyclobutyl-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile.

Molecular Properties

Compound Name3-cyclobutyl-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile
PubChem CID43334780
Molecular FormulaC16H19NO
Molecular Weight241.33 g/mol
Exact Mass241.15
IUPAC Name3-cyclobutyl-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile
SMILESCC(C)c1ccc(C(C#N)C(=O)C2CCC2)cc1
InChIInChI=1S/C16H19NO/c1-11(2)12-6-8-13(9-7-12)15(10-17)16(18)14-4-3-5-14/h6-9,11,14-15H,3-5H2,1-2H3
InChIKeyRKQSXKQGIYCRSY-UHFFFAOYSA-N
XLogP3.79
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-chlorophenyl)-3-cyclohexyl-3-oxopropanenitrile
CID 13470640
3-(2-methylcyclopentyl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile
CID 107179047
3-cyclohexyl-3-oxo-2-phenylpropanenitrile
CID 43156648
2-(4-chlorophenyl)-3-(oxan-4-yl)-3-oxopropanenitrile
CID 62905150
3-cyclopentyl-2-(3,4-dimethoxyphenyl)-3-oxopropanenitrile
CID 43334430
2-(1,3-benzodioxol-5-yl)-3-cyclobutyl-3-oxopropanenitrile
CID 43334685
3-(2-bicyclo[2.2.1]heptanyl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile
CID 61365930
3-cyclopropyl-2-[4-(difluoromethoxy)phenyl]-3-oxopropanenitrile
CID 43156910
2-(1,3-benzodioxol-5-yl)-3-cyclopentyl-3-oxopropanenitrile
CID 43334684
2-(4-methoxyphenyl)-3-(oxan-4-yl)-3-oxopropanenitrile
CID 55130827
3-cyclooctyl-2-(3,5-difluorophenyl)-3-oxopropanenitrile
CID 65018721
(2S)-3-cyclopropyl-2-(3-methylphenyl)-3-oxopropanenitrile
CID 94254516

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile?
The IUPAC name of 3-cyclobutyl-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile (CID 43334780) is 3-cyclobutyl-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile.
What is the SMILES notation for 3-cyclobutyl-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile?
The canonical SMILES for 3-cyclobutyl-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile is CC(C)c1ccc(C(C#N)C(=O)C2CCC2)cc1.
What is the InChIKey of 3-cyclobutyl-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile?
The InChIKey is RKQSXKQGIYCRSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO/c1-11(2)12-6-8-13(9-7-12)15(10-17)16(18)14-4-3-5-14/h6-9,11,14-15H,3-5H2,1-2H3.
What are the key properties of 3-cyclobutyl-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile?
3-cyclobutyl-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile has a molecular weight of 241.33 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile is sourced from PubChem (CID 43334780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).