[cyano-(2,4,6-trimethylphenyl)methyl] acetate

C13H15NO2 — CID 83534675

IUPAC[cyano-(2,4,6-trimethylphenyl)methyl] acetate
SMILESCC(=O)OC(C#N)c1c(C)cc(C)cc1C
InChIInChI=1S/C13H15NO2/c1-8-5-9(2)13(10(3)6-8)12(7-14)16-11(4)15/h5-6,12H,1-4H3
InChIKeyPHAHADSXHVIBTH-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.74
Rot. Bonds2

About [cyano-(2,4,6-trimethylphenyl)methyl] acetate

[cyano-(2,4,6-trimethylphenyl)methyl] acetate (PubChem CID 83534675) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is [cyano-(2,4,6-trimethylphenyl)methyl] acetate.

Molecular Properties

Compound Name[cyano-(2,4,6-trimethylphenyl)methyl] acetate
PubChem CID83534675
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name[cyano-(2,4,6-trimethylphenyl)methyl] acetate
SMILESCC(=O)OC(C#N)c1c(C)cc(C)cc1C
InChIInChI=1S/C13H15NO2/c1-8-5-9(2)13(10(3)6-8)12(7-14)16-11(4)15/h5-6,12H,1-4H3
InChIKeyPHAHADSXHVIBTH-UHFFFAOYSA-N
XLogP2.74
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [cyano-(2,4,6-trimethylphenyl)methyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Benzenemethanol, 2,4-dimethyl-, 1-acetate
CID 94602
(R)-alpha-Acetoxyphenylacetonitrile
CID 11041226
Benzenemethanol, alpha,4-dimethyl-, 1-acetate
CID 89214
[3-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]-2,4,6-trimethylphenyl]methyl acetate
CID 810535
4-Methyl-gamma-(1-methylethoxy)benzenebutanenitrile
CID 97975
2-Methoxy-2-(2-naphthyl)acetonitrile
CID 10104166
2-Ethoxy-2-(2-naphthyl)acetonitrile
CID 10262571
2-(2-Naphthyl)-2-(pentyloxy)acetonitrile
CID 10400018
Ethyl 3-{3-[(acetyloxy)methyl]-2,4,6-trimethylphenyl}-2-cyanoacrylate
CID 1732432
gamma-Ethoxy-4-methylbenzenebutanenitrile
CID 97969
4-Methoxy-4-(4-methylphenyl)butanenitrile
CID 97993
3-(4-Methoxy-6-oxo-2,3-dihydropyran-2-yl)benzonitrile
CID 11736338

Frequently Asked Questions

What is the IUPAC name of [cyano-(2,4,6-trimethylphenyl)methyl] acetate?
The IUPAC name of [cyano-(2,4,6-trimethylphenyl)methyl] acetate (CID 83534675) is [cyano-(2,4,6-trimethylphenyl)methyl] acetate.
What is the SMILES notation for [cyano-(2,4,6-trimethylphenyl)methyl] acetate?
The canonical SMILES for [cyano-(2,4,6-trimethylphenyl)methyl] acetate is CC(=O)OC(C#N)c1c(C)cc(C)cc1C.
What is the InChIKey of [cyano-(2,4,6-trimethylphenyl)methyl] acetate?
The InChIKey is PHAHADSXHVIBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-8-5-9(2)13(10(3)6-8)12(7-14)16-11(4)15/h5-6,12H,1-4H3.
What are the key properties of [cyano-(2,4,6-trimethylphenyl)methyl] acetate?
[cyano-(2,4,6-trimethylphenyl)methyl] acetate has a molecular weight of 217.27 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [cyano-(2,4,6-trimethylphenyl)methyl] acetate is sourced from PubChem (CID 83534675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).