ethyl 2-cyano-2-(2,5-dimethylphenyl)acetate

C13H15NO2 — CID 10059204

IUPACethyl 2-cyano-2-(2,5-dimethylphenyl)acetate
SMILESCCOC(=O)C(C#N)c1cc(C)ccc1C
InChIInChI=1S/C13H15NO2/c1-4-16-13(15)12(8-14)11-7-9(2)5-6-10(11)3/h5-7,12H,4H2,1-3H3
InChIKeyYCWOLYIAMCREFN-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.47
Rot. Bonds3

About ethyl 2-cyano-2-(2,5-dimethylphenyl)acetate

ethyl 2-cyano-2-(2,5-dimethylphenyl)acetate (PubChem CID 10059204) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is ethyl 2-cyano-2-(2,5-dimethylphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-(2,5-dimethylphenyl)acetate
PubChem CID10059204
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Nameethyl 2-cyano-2-(2,5-dimethylphenyl)acetate
SMILESCCOC(=O)C(C#N)c1cc(C)ccc1C
InChIInChI=1S/C13H15NO2/c1-4-16-13(15)12(8-14)11-7-9(2)5-6-10(11)3/h5-7,12H,4H2,1-3H3
InChIKeyYCWOLYIAMCREFN-UHFFFAOYSA-N
XLogP2.47
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-(2,5-dimethylphenyl)acetate?
The IUPAC name of ethyl 2-cyano-2-(2,5-dimethylphenyl)acetate (CID 10059204) is ethyl 2-cyano-2-(2,5-dimethylphenyl)acetate.
What is the SMILES notation for ethyl 2-cyano-2-(2,5-dimethylphenyl)acetate?
The canonical SMILES for ethyl 2-cyano-2-(2,5-dimethylphenyl)acetate is CCOC(=O)C(C#N)c1cc(C)ccc1C.
What is the InChIKey of ethyl 2-cyano-2-(2,5-dimethylphenyl)acetate?
The InChIKey is YCWOLYIAMCREFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-4-16-13(15)12(8-14)11-7-9(2)5-6-10(11)3/h5-7,12H,4H2,1-3H3.
What are the key properties of ethyl 2-cyano-2-(2,5-dimethylphenyl)acetate?
ethyl 2-cyano-2-(2,5-dimethylphenyl)acetate has a molecular weight of 217.27 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-(2,5-dimethylphenyl)acetate is sourced from PubChem (CID 10059204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).