3-(2,2-dimethylpropanoyl)-4-methylbenzonitrile

C13H15NO — CID 70878550

IUPAC3-(2,2-dimethylpropanoyl)-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1C(=O)C(C)(C)C
InChIInChI=1S/C13H15NO/c1-9-5-6-10(8-14)7-11(9)12(15)13(2,3)4/h5-7H,1-4H3
InChIKeyXJJJSUHXEOCYOV-UHFFFAOYSA-N
MW201.27 g/mol
LogP3.10
Rot. Bonds1

About 3-(2,2-dimethylpropanoyl)-4-methylbenzonitrile

3-(2,2-dimethylpropanoyl)-4-methylbenzonitrile (PubChem CID 70878550) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 3-(2,2-dimethylpropanoyl)-4-methylbenzonitrile.

Molecular Properties

Compound Name3-(2,2-dimethylpropanoyl)-4-methylbenzonitrile
PubChem CID70878550
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name3-(2,2-dimethylpropanoyl)-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1C(=O)C(C)(C)C
InChIInChI=1S/C13H15NO/c1-9-5-6-10(8-14)7-11(9)12(15)13(2,3)4/h5-7H,1-4H3
InChIKeyXJJJSUHXEOCYOV-UHFFFAOYSA-N
XLogP3.10
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,2-dimethylpropanoyl)-4-hydroxybenzonitrile
CID 130034806
3-acetyl-4-methylbenzonitrile;ethane
CID 166111749
2-(5-cyano-2-methylphenyl)-2-oxoacetic acid
CID 83391466
3-(2,2-dimethylpropanoyl)-1H-indole-5-carbonitrile
CID 103942640
3-(2-bromo-4,4-dimethyl-3-oxopentyl)-4-methylbenzonitrile
CID 55071926
tert-butyl 5-cyano-2-iodobenzoate
CID 57468510
N-(5-cyano-2-methylphenyl)-2,2-dimethylbutanamide
CID 62678428
4-methylbenzene-1,3-dicarbonitrile
CID 10080505
5-(4-cyanoanilino)-2-methylbenzoic acid
CID 63652832
3-(3-acetyl-4-methylphenyl)benzonitrile
CID 70243297
4-[1-(3,4-dimethylphenyl)-2-hydroxypropan-2-yl]benzonitrile
CID 115481701
3-methyl-4-(3-oxobut-1-en-2-yl)benzonitrile
CID 143665853

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropanoyl)-4-methylbenzonitrile?
The IUPAC name of 3-(2,2-dimethylpropanoyl)-4-methylbenzonitrile (CID 70878550) is 3-(2,2-dimethylpropanoyl)-4-methylbenzonitrile.
What is the SMILES notation for 3-(2,2-dimethylpropanoyl)-4-methylbenzonitrile?
The canonical SMILES for 3-(2,2-dimethylpropanoyl)-4-methylbenzonitrile is Cc1ccc(C#N)cc1C(=O)C(C)(C)C.
What is the InChIKey of 3-(2,2-dimethylpropanoyl)-4-methylbenzonitrile?
The InChIKey is XJJJSUHXEOCYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c1-9-5-6-10(8-14)7-11(9)12(15)13(2,3)4/h5-7H,1-4H3.
What are the key properties of 3-(2,2-dimethylpropanoyl)-4-methylbenzonitrile?
3-(2,2-dimethylpropanoyl)-4-methylbenzonitrile has a molecular weight of 201.27 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropanoyl)-4-methylbenzonitrile is sourced from PubChem (CID 70878550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).