5-(2,4-dimethylphenyl)-5-oxopentanenitrile

C13H15NO — CID 82076507

IUPAC5-(2,4-dimethylphenyl)-5-oxopentanenitrile
SMILESCc1ccc(C(=O)CCCC#N)c(C)c1
InChIInChI=1S/C13H15NO/c1-10-6-7-12(11(2)9-10)13(15)5-3-4-8-14/h6-7,9H,3-5H2,1-2H3
InChIKeyMUVRLFJVMSISTJ-UHFFFAOYSA-N
MW201.27 g/mol
LogP3.18
Rot. Bonds4

About 5-(2,4-dimethylphenyl)-5-oxopentanenitrile

5-(2,4-dimethylphenyl)-5-oxopentanenitrile (PubChem CID 82076507) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 5-(2,4-dimethylphenyl)-5-oxopentanenitrile.

Molecular Properties

Compound Name5-(2,4-dimethylphenyl)-5-oxopentanenitrile
PubChem CID82076507
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name5-(2,4-dimethylphenyl)-5-oxopentanenitrile
SMILESCc1ccc(C(=O)CCCC#N)c(C)c1
InChIInChI=1S/C13H15NO/c1-10-6-7-12(11(2)9-10)13(15)5-3-4-8-14/h6-7,9H,3-5H2,1-2H3
InChIKeyMUVRLFJVMSISTJ-UHFFFAOYSA-N
XLogP3.18
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-dimethylphenyl)-4-hydroxybutan-1-one
CID 82111942
5-(3,4-dimethylphenyl)-5-oxopentanenitrile
CID 82076500
7-amino-1-(2,4-dimethylphenyl)heptan-1-one
CID 116551380
N,N-bis(2-cyanoethyl)-2,4-dimethylbenzamide
CID 51180457
3-[cyclopropyl-[2-(2,4-dimethylphenyl)-2-oxoethyl]amino]propanenitrile
CID 62037407
1-(2,4-dimethylphenyl)butane-1,3-dione
CID 19917258
4-[[2-(2,4-dimethylphenyl)-2-oxoethyl]-methylamino]benzonitrile
CID 62982219
4-(4-cyanobutanoyl)benzonitrile
CID 24723827
1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)propan-1-one
CID 24726186
N-tert-butyl-4-(2,4-dimethylphenyl)-4-oxobutanamide
CID 94273837
2-chloro-N-(3-cyanopropyl)-4-methylbenzamide
CID 103581973
N-(1-cyanobutan-2-yl)-2,4-dimethylbenzamide
CID 62646698

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dimethylphenyl)-5-oxopentanenitrile?
The IUPAC name of 5-(2,4-dimethylphenyl)-5-oxopentanenitrile (CID 82076507) is 5-(2,4-dimethylphenyl)-5-oxopentanenitrile.
What is the SMILES notation for 5-(2,4-dimethylphenyl)-5-oxopentanenitrile?
The canonical SMILES for 5-(2,4-dimethylphenyl)-5-oxopentanenitrile is Cc1ccc(C(=O)CCCC#N)c(C)c1.
What is the InChIKey of 5-(2,4-dimethylphenyl)-5-oxopentanenitrile?
The InChIKey is MUVRLFJVMSISTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c1-10-6-7-12(11(2)9-10)13(15)5-3-4-8-14/h6-7,9H,3-5H2,1-2H3.
What are the key properties of 5-(2,4-dimethylphenyl)-5-oxopentanenitrile?
5-(2,4-dimethylphenyl)-5-oxopentanenitrile has a molecular weight of 201.27 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dimethylphenyl)-5-oxopentanenitrile is sourced from PubChem (CID 82076507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).