4-(2-hydroxy-2-methylpropanoyl)benzonitrile

C11H11NO2 — CID 13026809

IUPAC4-(2-hydroxy-2-methylpropanoyl)benzonitrile
SMILESCC(C)(O)C(=O)c1ccc(C#N)cc1
InChIInChI=1S/C11H11NO2/c1-11(2,14)10(13)9-5-3-8(7-12)4-6-9/h3-6,14H,1-2H3
InChIKeyKMDZRZVSBUJUPI-UHFFFAOYSA-N
MW189.21 g/mol
LogP1.51
Rot. Bonds2

About 4-(2-hydroxy-2-methylpropanoyl)benzonitrile

4-(2-hydroxy-2-methylpropanoyl)benzonitrile (PubChem CID 13026809) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is 4-(2-hydroxy-2-methylpropanoyl)benzonitrile.

Molecular Properties

Compound Name4-(2-hydroxy-2-methylpropanoyl)benzonitrile
PubChem CID13026809
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name4-(2-hydroxy-2-methylpropanoyl)benzonitrile
SMILESCC(C)(O)C(=O)c1ccc(C#N)cc1
InChIInChI=1S/C11H11NO2/c1-11(2,14)10(13)9-5-3-8(7-12)4-6-9/h3-6,14H,1-2H3
InChIKeyKMDZRZVSBUJUPI-UHFFFAOYSA-N
XLogP1.51
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(4-cyanophenyl)-2-methyl-1-oxopropan-2-yl] acetate
CID 146010010
4-(4-cyanophenyl)benzoic acid;ethane
CID 143220259
N'-(4-tert-butylbenzoyl)-4-cyanobenzohydrazide
CID 7980032
4-[4-(4-cyanophenyl)phenyl]benzoic acid
CID 102170624
2-(4-cyanophenyl)-2-hydroxypropanoic acid
CID 11513906
4-(2-bromopropanoyl)benzonitrile
CID 22563379
N-(4-cyanophenyl)-2-hydroxy-N,2-dimethylpropanamide
CID 103429961
2-hydroxy-2-methyl-1-phenylpropan-1-one;sulfane
CID 70599278
4-cyanobenzoyl bromide
CID 22321969
4-[2-[(2-methylpropan-2-yl)oxy]acetyl]benzonitrile
CID 43800326
4-(5,5-dimethylhexanoyl)benzonitrile
CID 157255786
2-hydroxy-1-[4-(hydroxymethoxy)phenyl]-2-methylpropan-1-one;methane
CID 162256777

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxy-2-methylpropanoyl)benzonitrile?
The IUPAC name of 4-(2-hydroxy-2-methylpropanoyl)benzonitrile (CID 13026809) is 4-(2-hydroxy-2-methylpropanoyl)benzonitrile.
What is the SMILES notation for 4-(2-hydroxy-2-methylpropanoyl)benzonitrile?
The canonical SMILES for 4-(2-hydroxy-2-methylpropanoyl)benzonitrile is CC(C)(O)C(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-(2-hydroxy-2-methylpropanoyl)benzonitrile?
The InChIKey is KMDZRZVSBUJUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c1-11(2,14)10(13)9-5-3-8(7-12)4-6-9/h3-6,14H,1-2H3.
What are the key properties of 4-(2-hydroxy-2-methylpropanoyl)benzonitrile?
4-(2-hydroxy-2-methylpropanoyl)benzonitrile has a molecular weight of 189.21 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxy-2-methylpropanoyl)benzonitrile is sourced from PubChem (CID 13026809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).