(2,4,6-trimethylphenyl) 2-cyanopropanoate

C13H15NO2 — CID 102373533

IUPAC(2,4,6-trimethylphenyl) 2-cyanopropanoate
SMILESCc1cc(C)c(OC(=O)C(C)C#N)c(C)c1
InChIInChI=1S/C13H15NO2/c1-8-5-9(2)12(10(3)6-8)16-13(15)11(4)7-14/h5-6,11H,1-4H3
InChIKeyGYHMKXZXFFXTIC-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.68
Rot. Bonds2

About (2,4,6-trimethylphenyl) 2-cyanopropanoate

(2,4,6-trimethylphenyl) 2-cyanopropanoate (PubChem CID 102373533) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is (2,4,6-trimethylphenyl) 2-cyanopropanoate.

Molecular Properties

Compound Name(2,4,6-trimethylphenyl) 2-cyanopropanoate
PubChem CID102373533
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name(2,4,6-trimethylphenyl) 2-cyanopropanoate
SMILESCc1cc(C)c(OC(=O)C(C)C#N)c(C)c1
InChIInChI=1S/C13H15NO2/c1-8-5-9(2)12(10(3)6-8)16-13(15)11(4)7-14/h5-6,11H,1-4H3
InChIKeyGYHMKXZXFFXTIC-UHFFFAOYSA-N
XLogP2.68
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 ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2,4,6-trimethylphenyl) 2-cyanopropanoate 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

(2,4,6-trimethylphenyl) 2-aminopropanoate
CID 77308441
(2,4,6-trimethylphenyl) (2S)-2-aminopropanoate
CID 67529614
(2,4,6-trimethylphenyl) 2-amino-3-methylbutanoate
CID 82116665
(2,4,6-trimethylphenyl) 3,3,3-trifluoro-2-(trifluoromethyl)propanoate
CID 2748449
2-cyano-N-(2,4,6-trimethylphenyl)propanamide
CID 55207019
(2,4,6-trimethylphenyl) 2-fluoro-2-trimethylsilylacetate
CID 10978481
diethyl-[1-oxo-1-(2,4,6-trimethylphenoxy)propan-2-yl]azanium chloride
CID 16580
butane-2,3-diol;(2,4,6-trimethylphenyl) 2-oxo-2-(2,4,6-trimethylphenyl)acetate
CID 90416013
(2,4,6-trimethylphenyl) 2-(2-cyanophenoxy)acetate
CID 8915413
[cyano-(2,4,6-trimethylphenyl)methyl] acetate
CID 83534675
4-(2,4,6-trimethylphenoxy)pent-4-enoic acid
CID 143069351
(2R)-2-amino-1-(2,4,6-trimethylphenyl)propan-1-one
CID 868051

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylphenyl) 2-cyanopropanoate?
The IUPAC name of (2,4,6-trimethylphenyl) 2-cyanopropanoate (CID 102373533) is (2,4,6-trimethylphenyl) 2-cyanopropanoate.
What is the SMILES notation for (2,4,6-trimethylphenyl) 2-cyanopropanoate?
The canonical SMILES for (2,4,6-trimethylphenyl) 2-cyanopropanoate is Cc1cc(C)c(OC(=O)C(C)C#N)c(C)c1.
What is the InChIKey of (2,4,6-trimethylphenyl) 2-cyanopropanoate?
The InChIKey is GYHMKXZXFFXTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-8-5-9(2)12(10(3)6-8)16-13(15)11(4)7-14/h5-6,11H,1-4H3.
What are the key properties of (2,4,6-trimethylphenyl) 2-cyanopropanoate?
(2,4,6-trimethylphenyl) 2-cyanopropanoate has a molecular weight of 217.27 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylphenyl) 2-cyanopropanoate is sourced from PubChem (CID 102373533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).