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

C14H17NO2 — CID 134642932

IUPACethyl 3-(2-cyanoethyl)-4-ethylbenzoate
SMILESCCOC(=O)c1ccc(CC)c(CCC#N)c1
InChIInChI=1S/C14H17NO2/c1-3-11-7-8-13(14(16)17-4-2)10-12(11)6-5-9-15/h7-8,10H,3-6H2,1-2H3
InChIKeyBHLZVZMNPIGRKN-UHFFFAOYSA-N
MW231.29 g/mol
LogP2.88
Rot. Bonds5

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

ethyl 3-(2-cyanoethyl)-4-ethylbenzoate (PubChem CID 134642932) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is ethyl 3-(2-cyanoethyl)-4-ethylbenzoate.

Molecular Properties

Compound Nameethyl 3-(2-cyanoethyl)-4-ethylbenzoate
PubChem CID134642932
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Nameethyl 3-(2-cyanoethyl)-4-ethylbenzoate
SMILESCCOC(=O)c1ccc(CC)c(CCC#N)c1
InChIInChI=1S/C14H17NO2/c1-3-11-7-8-13(14(16)17-4-2)10-12(11)6-5-9-15/h7-8,10H,3-6H2,1-2H3
InChIKeyBHLZVZMNPIGRKN-UHFFFAOYSA-N
XLogP2.88
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-(bromomethyl)-3-(2-cyanoethyl)benzoate
CID 134648742
ethyl 3-(2-cyanoethyl)-4-methylbenzoate
CID 134614849
ethyl 4-(2-cyanoethyl)-3-(trifluoromethoxy)benzoate
CID 134643745
ethyl 4-ethyl-3-(3-oxopropyl)benzoate
CID 134641777
ethyl 3-(3-bromopropyl)-4-(cyanomethyl)benzoate
CID 134640812
ethyl 3,4-dibutylbenzoate
CID 166060053
ethyl 2-(2-cyanoethyl)-5-(trifluoromethyl)benzoate
CID 134644302
ethyl 2-(2-cyanoethyl)-5-iodobenzoate
CID 134642684
ethyl 3-(3-chloro-2-oxopropyl)-4-ethylbenzoate
CID 134644424
ethyl 4-hydroxy-3-(2-hydroxyethyl)benzoate
CID 119089114
ethyl 3-(2-cyanoethyl)-5-methoxybenzoate
CID 134641956
ethyl 4-(chloromethyl)-3-(3-ethoxy-3-oxopropyl)benzoate
CID 134649107

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-cyanoethyl)-4-ethylbenzoate?
The IUPAC name of ethyl 3-(2-cyanoethyl)-4-ethylbenzoate (CID 134642932) is ethyl 3-(2-cyanoethyl)-4-ethylbenzoate.
What is the SMILES notation for ethyl 3-(2-cyanoethyl)-4-ethylbenzoate?
The canonical SMILES for ethyl 3-(2-cyanoethyl)-4-ethylbenzoate is CCOC(=O)c1ccc(CC)c(CCC#N)c1.
What is the InChIKey of ethyl 3-(2-cyanoethyl)-4-ethylbenzoate?
The InChIKey is BHLZVZMNPIGRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-3-11-7-8-13(14(16)17-4-2)10-12(11)6-5-9-15/h7-8,10H,3-6H2,1-2H3.
What are the key properties of ethyl 3-(2-cyanoethyl)-4-ethylbenzoate?
ethyl 3-(2-cyanoethyl)-4-ethylbenzoate has a molecular weight of 231.29 g/mol, XLogP of 2.88, 5 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-ethylbenzoate is sourced from PubChem (CID 134642932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).