ethyl 2-(3-cyanophenyl)-2-methylpropanoate

C13H15NO2 — CID 62395563

IUPACethyl 2-(3-cyanophenyl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)c1cccc(C#N)c1
InChIInChI=1S/C13H15NO2/c1-4-16-12(15)13(2,3)11-7-5-6-10(8-11)9-14/h5-8H,4H2,1-3H3
InChIKeyXQVYPZKYLFMKDV-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.40
Rot. Bonds3

About ethyl 2-(3-cyanophenyl)-2-methylpropanoate

ethyl 2-(3-cyanophenyl)-2-methylpropanoate (PubChem CID 62395563) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is ethyl 2-(3-cyanophenyl)-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-(3-cyanophenyl)-2-methylpropanoate
PubChem CID62395563
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Nameethyl 2-(3-cyanophenyl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)c1cccc(C#N)c1
InChIInChI=1S/C13H15NO2/c1-4-16-12(15)13(2,3)11-7-5-6-10(8-11)9-14/h5-8H,4H2,1-3H3
InChIKeyXQVYPZKYLFMKDV-UHFFFAOYSA-N
XLogP2.40
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 ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-cyanophenyl)-2-methylpropanoate?
The IUPAC name of ethyl 2-(3-cyanophenyl)-2-methylpropanoate (CID 62395563) is ethyl 2-(3-cyanophenyl)-2-methylpropanoate.
What is the SMILES notation for ethyl 2-(3-cyanophenyl)-2-methylpropanoate?
The canonical SMILES for ethyl 2-(3-cyanophenyl)-2-methylpropanoate is CCOC(=O)C(C)(C)c1cccc(C#N)c1.
What is the InChIKey of ethyl 2-(3-cyanophenyl)-2-methylpropanoate?
The InChIKey is XQVYPZKYLFMKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-4-16-12(15)13(2,3)11-7-5-6-10(8-11)9-14/h5-8H,4H2,1-3H3.
What are the key properties of ethyl 2-(3-cyanophenyl)-2-methylpropanoate?
ethyl 2-(3-cyanophenyl)-2-methylpropanoate has a molecular weight of 217.27 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-cyanophenyl)-2-methylpropanoate is sourced from PubChem (CID 62395563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).