4-(2-acetylphenyl)-3-methyl-4-oxobutanenitrile

C13H13NO2 — CID 174423861

IUPAC4-(2-acetylphenyl)-3-methyl-4-oxobutanenitrile
SMILESCC(=O)c1ccccc1C(=O)C(C)CC#N
InChIInChI=1S/C13H13NO2/c1-9(7-8-14)13(16)12-6-4-3-5-11(12)10(2)15/h3-6,9H,7H2,1-2H3
InChIKeyYVMUIQNGFTVMNH-UHFFFAOYSA-N
MW215.25 g/mol
LogP2.62
Rot. Bonds4

About 4-(2-acetylphenyl)-3-methyl-4-oxobutanenitrile

4-(2-acetylphenyl)-3-methyl-4-oxobutanenitrile (PubChem CID 174423861) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is 4-(2-acetylphenyl)-3-methyl-4-oxobutanenitrile.

Molecular Properties

Compound Name4-(2-acetylphenyl)-3-methyl-4-oxobutanenitrile
PubChem CID174423861
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name4-(2-acetylphenyl)-3-methyl-4-oxobutanenitrile
SMILESCC(=O)c1ccccc1C(=O)C(C)CC#N
InChIInChI=1S/C13H13NO2/c1-9(7-8-14)13(16)12-6-4-3-5-11(12)10(2)15/h3-6,9H,7H2,1-2H3
InChIKeyYVMUIQNGFTVMNH-UHFFFAOYSA-N
XLogP2.62
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-fluorophenyl)-3-methyl-4-oxobutanenitrile
CID 60914023
4-(3-hydroxyphenyl)-3-methyl-4-oxobutanenitrile
CID 82038311
1-(2-acetylphenyl)ethanone;methane
CID 158210616
4-(3-ethyl-1-methylpyrazol-4-yl)-3-methyl-4-oxobutanenitrile
CID 112670301
(3R)-4-(3-fluorophenyl)-3-methyl-4-oxobutanenitrile
CID 94173994
3-(2-acetylphenyl)-2-methylpropanenitrile
CID 10750083
4-(4-tert-butylphenyl)-3-methyl-4-oxobutanenitrile
CID 54945510
2-(2-acetylphenoxy)-N-(cyanomethyl)acetamide
CID 24701029
1-(2-acetylphenyl)butane-1,3-dione
CID 56993982
(2-acetylphenyl) thiocyanate
CID 12607081
3-cyano-N-(2-methoxyphenyl)-2-methylpropanamide
CID 82114035
N-benzyl-3-cyano-N,2-dimethylpropanamide
CID 82113791

Frequently Asked Questions

What is the IUPAC name of 4-(2-acetylphenyl)-3-methyl-4-oxobutanenitrile?
The IUPAC name of 4-(2-acetylphenyl)-3-methyl-4-oxobutanenitrile (CID 174423861) is 4-(2-acetylphenyl)-3-methyl-4-oxobutanenitrile.
What is the SMILES notation for 4-(2-acetylphenyl)-3-methyl-4-oxobutanenitrile?
The canonical SMILES for 4-(2-acetylphenyl)-3-methyl-4-oxobutanenitrile is CC(=O)c1ccccc1C(=O)C(C)CC#N.
What is the InChIKey of 4-(2-acetylphenyl)-3-methyl-4-oxobutanenitrile?
The InChIKey is YVMUIQNGFTVMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c1-9(7-8-14)13(16)12-6-4-3-5-11(12)10(2)15/h3-6,9H,7H2,1-2H3.
What are the key properties of 4-(2-acetylphenyl)-3-methyl-4-oxobutanenitrile?
4-(2-acetylphenyl)-3-methyl-4-oxobutanenitrile has a molecular weight of 215.25 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-acetylphenyl)-3-methyl-4-oxobutanenitrile is sourced from PubChem (CID 174423861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).