4-methyl-2-(2-methylphenyl)-3-oxopentanenitrile

C13H15NO — CID 43156731

IUPAC4-methyl-2-(2-methylphenyl)-3-oxopentanenitrile
SMILESCc1ccccc1C(C#N)C(=O)C(C)C
InChIInChI=1S/C13H15NO/c1-9(2)13(15)12(8-14)11-7-5-4-6-10(11)3/h4-7,9,12H,1-3H3
InChIKeyCQEYZNWRNOMFDL-UHFFFAOYSA-N
MW201.27 g/mol
LogP2.83
Rot. Bonds3

About 4-methyl-2-(2-methylphenyl)-3-oxopentanenitrile

4-methyl-2-(2-methylphenyl)-3-oxopentanenitrile (PubChem CID 43156731) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 4-methyl-2-(2-methylphenyl)-3-oxopentanenitrile.

Molecular Properties

Compound Name4-methyl-2-(2-methylphenyl)-3-oxopentanenitrile
PubChem CID43156731
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name4-methyl-2-(2-methylphenyl)-3-oxopentanenitrile
SMILESCc1ccccc1C(C#N)C(=O)C(C)C
InChIInChI=1S/C13H15NO/c1-9(2)13(15)12(8-14)11-7-5-4-6-10(11)3/h4-7,9,12H,1-3H3
InChIKeyCQEYZNWRNOMFDL-UHFFFAOYSA-N
XLogP2.83
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-2-(2-methylphenyl)-3-oxohexanenitrile
CID 43156722
(2S)-4-methyl-3-oxo-2-phenylpentanenitrile
CID 92981009
(2R)-4-methyl-2-(4-methylphenyl)-3-oxopentanenitrile
CID 94254668
2-(2-methylphenyl)-3-oxo-3-pyrimidin-2-ylpropanenitrile
CID 114552543
1-hydroxy-3-methyl-1-(2-methylphenyl)butan-2-one
CID 59036554
3-(2-bromophenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
CID 43333924
3-(2,4-dimethylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
CID 43333910
3-cyclooctyl-2-(2-methylphenyl)-3-oxopropanenitrile
CID 65018476
2-(2-methylphenyl)-3-oxo-3-thiophen-2-ylpropanenitrile
CID 43156734
2-(2-methylphenyl)-3-oxononanenitrile
CID 114752854
3-(5-fluoro-2-methylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
CID 63048605
2-hydroxy-4-(2-methylphenyl)pentan-3-one
CID 66769752

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(2-methylphenyl)-3-oxopentanenitrile?
The IUPAC name of 4-methyl-2-(2-methylphenyl)-3-oxopentanenitrile (CID 43156731) is 4-methyl-2-(2-methylphenyl)-3-oxopentanenitrile.
What is the SMILES notation for 4-methyl-2-(2-methylphenyl)-3-oxopentanenitrile?
The canonical SMILES for 4-methyl-2-(2-methylphenyl)-3-oxopentanenitrile is Cc1ccccc1C(C#N)C(=O)C(C)C.
What is the InChIKey of 4-methyl-2-(2-methylphenyl)-3-oxopentanenitrile?
The InChIKey is CQEYZNWRNOMFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c1-9(2)13(15)12(8-14)11-7-5-4-6-10(11)3/h4-7,9,12H,1-3H3.
What are the key properties of 4-methyl-2-(2-methylphenyl)-3-oxopentanenitrile?
4-methyl-2-(2-methylphenyl)-3-oxopentanenitrile has a molecular weight of 201.27 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(2-methylphenyl)-3-oxopentanenitrile is sourced from PubChem (CID 43156731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).