2-(2,4,6-trimethylbenzoyl)pentanenitrile

C15H19NO — CID 79405591

IUPAC2-(2,4,6-trimethylbenzoyl)pentanenitrile
SMILESCCCC(C#N)C(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C15H19NO/c1-5-6-13(9-16)15(17)14-11(3)7-10(2)8-12(14)4/h7-8,13H,5-6H2,1-4H3
InChIKeyBZHJDYGVQCAMQD-UHFFFAOYSA-N
MW229.32 g/mol
LogP3.73
Rot. Bonds4

About 2-(2,4,6-trimethylbenzoyl)pentanenitrile

2-(2,4,6-trimethylbenzoyl)pentanenitrile (PubChem CID 79405591) has the molecular formula C15H19NO and a molecular weight of 229.32 g/mol. Its IUPAC name is 2-(2,4,6-trimethylbenzoyl)pentanenitrile.

Molecular Properties

Compound Name2-(2,4,6-trimethylbenzoyl)pentanenitrile
PubChem CID79405591
Molecular FormulaC15H19NO
Molecular Weight229.32 g/mol
Exact Mass229.15
IUPAC Name2-(2,4,6-trimethylbenzoyl)pentanenitrile
SMILESCCCC(C#N)C(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C15H19NO/c1-5-6-13(9-16)15(17)14-11(3)7-10(2)8-12(14)4/h7-8,13H,5-6H2,1-4H3
InChIKeyBZHJDYGVQCAMQD-UHFFFAOYSA-N
XLogP3.73
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Related Compounds

2-(3-bromo-5-methylbenzoyl)pentanenitrile
CID 104853055
2-(5-bromo-4-methylthiophene-2-carbonyl)pentanenitrile
CID 79990260
2-(5-methylthiophene-2-carbonyl)pentanenitrile
CID 79405911
2-(5-methylfuran-2-carbonyl)pentanenitrile
CID 79404948
2-methyl-1-(2,4,6-trimethylphenyl)butan-1-one
CID 43159904
2,4-dichloro-1-(2,4,6-trimethylphenyl)butan-1-one
CID 82121115
2-(3,4-dichlorobenzoyl)pentanenitrile
CID 79405268
2-(3-chlorobenzoyl)pentanenitrile
CID 79405586
4-oxo-2-(2,4,6-trimethylphenyl)pentanenitrile
CID 83704521
3-methyl-1-(2,4,6-trimethylphenyl)hexan-1-one
CID 14871792
2-(4-chloro-2,5-difluorobenzoyl)pentanenitrile
CID 82771599
2,2-difluoro-1-(2,4,6-trimethylphenyl)ethanone
CID 103513549

Frequently Asked Questions

What is the IUPAC name of 2-(2,4,6-trimethylbenzoyl)pentanenitrile?
The IUPAC name of 2-(2,4,6-trimethylbenzoyl)pentanenitrile (CID 79405591) is 2-(2,4,6-trimethylbenzoyl)pentanenitrile.
What is the SMILES notation for 2-(2,4,6-trimethylbenzoyl)pentanenitrile?
The canonical SMILES for 2-(2,4,6-trimethylbenzoyl)pentanenitrile is CCCC(C#N)C(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of 2-(2,4,6-trimethylbenzoyl)pentanenitrile?
The InChIKey is BZHJDYGVQCAMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO/c1-5-6-13(9-16)15(17)14-11(3)7-10(2)8-12(14)4/h7-8,13H,5-6H2,1-4H3.
What are the key properties of 2-(2,4,6-trimethylbenzoyl)pentanenitrile?
2-(2,4,6-trimethylbenzoyl)pentanenitrile has a molecular weight of 229.32 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,6-trimethylbenzoyl)pentanenitrile is sourced from PubChem (CID 79405591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).