3-(2-acetylphenyl)-2-methylpropanenitrile

C12H13NO — CID 10750083

IUPAC3-(2-acetylphenyl)-2-methylpropanenitrile
SMILESCC(=O)c1ccccc1CC(C)C#N
InChIInChI=1S/C12H13NO/c1-9(8-13)7-11-5-3-4-6-12(11)10(2)14/h3-6,9H,7H2,1-2H3
InChIKeyAJXXBDHYXSVTIK-UHFFFAOYSA-N
MW187.24 g/mol
LogP2.59
Rot. Bonds3

About 3-(2-acetylphenyl)-2-methylpropanenitrile

3-(2-acetylphenyl)-2-methylpropanenitrile (PubChem CID 10750083) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 3-(2-acetylphenyl)-2-methylpropanenitrile.

Molecular Properties

Compound Name3-(2-acetylphenyl)-2-methylpropanenitrile
PubChem CID10750083
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name3-(2-acetylphenyl)-2-methylpropanenitrile
SMILESCC(=O)c1ccccc1CC(C)C#N
InChIInChI=1S/C12H13NO/c1-9(8-13)7-11-5-3-4-6-12(11)10(2)14/h3-6,9H,7H2,1-2H3
InChIKeyAJXXBDHYXSVTIK-UHFFFAOYSA-N
XLogP2.59
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

benzenecarbothioic S-acid;2-(2-cyanopropyl)benzenecarbothioic S-acid
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1-[2-(2,3,3-trimethylbutyl)phenyl]ethanone
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(2S)-2-methyl-4-oxo-4-phenylbutanenitrile
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1-[2-(4-hydroxybutyl)phenyl]ethanone
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2-(2-cyanopropylcarbamoyl)benzoic acid
CID 62666773
4-(2-acetylphenyl)-3-methyl-4-oxobutanenitrile
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1-[2-(2-aminoethyl)phenyl]ethanone;ethane
CID 145089346
(2-acetylphenyl) thiocyanate
CID 12607081
2-[[2-cyanopropyl(methyl)amino]methyl]benzohydrazide
CID 63583398
2-(2-acetylanilino)-N-[(2R)-2-cyanopropyl]-N-ethylacetamide
CID 97054710
(2-methoxyphenyl)methyl 3-cyanobutanoate
CID 112509968
2-acetylbenzonitrile;1-[2-(aminomethyl)phenyl]ethanone;2-cyanobenzoic acid;ethane
CID 159171514

Frequently Asked Questions

What is the IUPAC name of 3-(2-acetylphenyl)-2-methylpropanenitrile?
The IUPAC name of 3-(2-acetylphenyl)-2-methylpropanenitrile (CID 10750083) is 3-(2-acetylphenyl)-2-methylpropanenitrile.
What is the SMILES notation for 3-(2-acetylphenyl)-2-methylpropanenitrile?
The canonical SMILES for 3-(2-acetylphenyl)-2-methylpropanenitrile is CC(=O)c1ccccc1CC(C)C#N.
What is the InChIKey of 3-(2-acetylphenyl)-2-methylpropanenitrile?
The InChIKey is AJXXBDHYXSVTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c1-9(8-13)7-11-5-3-4-6-12(11)10(2)14/h3-6,9H,7H2,1-2H3.
What are the key properties of 3-(2-acetylphenyl)-2-methylpropanenitrile?
3-(2-acetylphenyl)-2-methylpropanenitrile has a molecular weight of 187.24 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetylphenyl)-2-methylpropanenitrile is sourced from PubChem (CID 10750083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).