ethyl 3-(2-cyanoethyl)-4-methylbenzoate

C13H15NO2 — CID 134614849

IUPACethyl 3-(2-cyanoethyl)-4-methylbenzoate
SMILESCCOC(=O)c1ccc(C)c(CCC#N)c1
InChIInChI=1S/C13H15NO2/c1-3-16-13(15)12-7-6-10(2)11(9-12)5-4-8-14/h6-7,9H,3-5H2,1-2H3
InChIKeyWGYCFXWCHAWFTA-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.63
Rot. Bonds4

About ethyl 3-(2-cyanoethyl)-4-methylbenzoate

ethyl 3-(2-cyanoethyl)-4-methylbenzoate (PubChem CID 134614849) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is ethyl 3-(2-cyanoethyl)-4-methylbenzoate.

Molecular Properties

Compound Nameethyl 3-(2-cyanoethyl)-4-methylbenzoate
PubChem CID134614849
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Nameethyl 3-(2-cyanoethyl)-4-methylbenzoate
SMILESCCOC(=O)c1ccc(C)c(CCC#N)c1
InChIInChI=1S/C13H15NO2/c1-3-16-13(15)12-7-6-10(2)11(9-12)5-4-8-14/h6-7,9H,3-5H2,1-2H3
InChIKeyWGYCFXWCHAWFTA-UHFFFAOYSA-N
XLogP2.63
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-(2-cyanoethyl)-4-ethylbenzoate
CID 134642932
ethyl 4-(bromomethyl)-3-(2-cyanoethyl)benzoate
CID 134648742
3-(2-cyanoethyl)-4-methylbenzoic acid
CID 131050997
ethyl 4-(2-cyanoethyl)-3-(trifluoromethoxy)benzoate
CID 134643745
ethyl 4-methyl-3-[3-(2-methylpropanoylamino)propyl]benzoate
CID 145059495
ethyl 2-(2-cyanoethyl)-5-(trifluoromethyl)benzoate
CID 134644302
ethyl 3-benzyl-4-methylbenzoate
CID 86240773
ethyl 2-(2-cyanoethyl)-5-iodobenzoate
CID 134642684
ethyl 3-(3-bromopropyl)-4-(cyanomethyl)benzoate
CID 134640812
ethyl 3-(2-cyanoethyl)-5-methoxybenzoate
CID 134641956
ethyl 3,4-dibutylbenzoate
CID 166060053
2-amino-4-[2-(5-ethoxycarbonyl-2-methylphenyl)ethylsulfanyl]butanoic acid
CID 170770497

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-cyanoethyl)-4-methylbenzoate?
The IUPAC name of ethyl 3-(2-cyanoethyl)-4-methylbenzoate (CID 134614849) is ethyl 3-(2-cyanoethyl)-4-methylbenzoate.
What is the SMILES notation for ethyl 3-(2-cyanoethyl)-4-methylbenzoate?
The canonical SMILES for ethyl 3-(2-cyanoethyl)-4-methylbenzoate is CCOC(=O)c1ccc(C)c(CCC#N)c1.
What is the InChIKey of ethyl 3-(2-cyanoethyl)-4-methylbenzoate?
The InChIKey is WGYCFXWCHAWFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-3-16-13(15)12-7-6-10(2)11(9-12)5-4-8-14/h6-7,9H,3-5H2,1-2H3.
What are the key properties of ethyl 3-(2-cyanoethyl)-4-methylbenzoate?
ethyl 3-(2-cyanoethyl)-4-methylbenzoate has a molecular weight of 217.27 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-cyanoethyl)-4-methylbenzoate is sourced from PubChem (CID 134614849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).