5-(3,4-dimethylphenyl)-5-oxopentanenitrile

C13H15NO — CID 82076500

IUPAC5-(3,4-dimethylphenyl)-5-oxopentanenitrile
SMILESCc1ccc(C(=O)CCCC#N)cc1C
InChIInChI=1S/C13H15NO/c1-10-6-7-12(9-11(10)2)13(15)5-3-4-8-14/h6-7,9H,3-5H2,1-2H3
InChIKeyHLIOGPQPHFZQBD-UHFFFAOYSA-N
MW201.27 g/mol
LogP3.18
Rot. Bonds4

About 5-(3,4-dimethylphenyl)-5-oxopentanenitrile

5-(3,4-dimethylphenyl)-5-oxopentanenitrile (PubChem CID 82076500) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 5-(3,4-dimethylphenyl)-5-oxopentanenitrile.

Molecular Properties

Compound Name5-(3,4-dimethylphenyl)-5-oxopentanenitrile
PubChem CID82076500
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name5-(3,4-dimethylphenyl)-5-oxopentanenitrile
SMILESCc1ccc(C(=O)CCCC#N)cc1C
InChIInChI=1S/C13H15NO/c1-10-6-7-12(9-11(10)2)13(15)5-3-4-8-14/h6-7,9H,3-5H2,1-2H3
InChIKeyHLIOGPQPHFZQBD-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

4-amino-1-(3,4-dimethylphenyl)butan-1-one
CID 55267484
1-(3,4-dimethylphenyl)tetradecan-1-one
CID 146006499
1-(3,4-dimethylphenyl)undecan-1-one
CID 114968936
5-(2,4-dimethylphenyl)-5-oxopentanenitrile
CID 82076507
4-(4-chloro-3-methylphenyl)-4-oxobutanenitrile
CID 93213479
4-(4-cyanobutanoyl)benzonitrile
CID 24723827
7-amino-1-(3,4-dimethylphenyl)heptan-1-one
CID 116551492
3-(4-cyanobutanoyl)benzonitrile
CID 24723832
8-(4-iodophenyl)-8-oxooctanenitrile
CID 24723848
5-(4-butan-2-ylphenyl)-5-oxopentanenitrile
CID 112508119
N-(2-cyanoethyl)-N,3,4-trimethylbenzamide
CID 2215664
1-(3,4-dimethylphenyl)but-3-yn-1-one
CID 114962056

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethylphenyl)-5-oxopentanenitrile?
The IUPAC name of 5-(3,4-dimethylphenyl)-5-oxopentanenitrile (CID 82076500) is 5-(3,4-dimethylphenyl)-5-oxopentanenitrile.
What is the SMILES notation for 5-(3,4-dimethylphenyl)-5-oxopentanenitrile?
The canonical SMILES for 5-(3,4-dimethylphenyl)-5-oxopentanenitrile is Cc1ccc(C(=O)CCCC#N)cc1C.
What is the InChIKey of 5-(3,4-dimethylphenyl)-5-oxopentanenitrile?
The InChIKey is HLIOGPQPHFZQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c1-10-6-7-12(9-11(10)2)13(15)5-3-4-8-14/h6-7,9H,3-5H2,1-2H3.
What are the key properties of 5-(3,4-dimethylphenyl)-5-oxopentanenitrile?
5-(3,4-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-(3,4-dimethylphenyl)-5-oxopentanenitrile is sourced from PubChem (CID 82076500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).