ethyl 2-(1-cyanobutyl)benzoate

C14H17NO2 — CID 54590779

IUPACethyl 2-(1-cyanobutyl)benzoate
SMILESCCCC(C#N)c1ccccc1C(=O)OCC
InChIInChI=1S/C14H17NO2/c1-3-7-11(10-15)12-8-5-6-9-13(12)14(16)17-4-2/h5-6,8-9,11H,3-4,7H2,1-2H3
InChIKeyGXHFCVJNRVSDPJ-UHFFFAOYSA-N
MW231.29 g/mol
LogP3.27
Rot. Bonds5

About ethyl 2-(1-cyanobutyl)benzoate

ethyl 2-(1-cyanobutyl)benzoate (PubChem CID 54590779) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is ethyl 2-(1-cyanobutyl)benzoate.

Molecular Properties

Compound Nameethyl 2-(1-cyanobutyl)benzoate
PubChem CID54590779
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Nameethyl 2-(1-cyanobutyl)benzoate
SMILESCCCC(C#N)c1ccccc1C(=O)OCC
InChIInChI=1S/C14H17NO2/c1-3-7-11(10-15)12-8-5-6-9-13(12)14(16)17-4-2/h5-6,8-9,11H,3-4,7H2,1-2H3
InChIKeyGXHFCVJNRVSDPJ-UHFFFAOYSA-N
XLogP3.27
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 ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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ethyl 2-(2-ethoxycarbonylphenoxy)benzoate
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ethyl 2-cyano-2-(2-methoxyphenyl)acetate
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ethyl 2-[1-(prop-2-ynylamino)ethyl]benzoate;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-cyanobutyl)benzoate?
The IUPAC name of ethyl 2-(1-cyanobutyl)benzoate (CID 54590779) is ethyl 2-(1-cyanobutyl)benzoate.
What is the SMILES notation for ethyl 2-(1-cyanobutyl)benzoate?
The canonical SMILES for ethyl 2-(1-cyanobutyl)benzoate is CCCC(C#N)c1ccccc1C(=O)OCC.
What is the InChIKey of ethyl 2-(1-cyanobutyl)benzoate?
The InChIKey is GXHFCVJNRVSDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-3-7-11(10-15)12-8-5-6-9-13(12)14(16)17-4-2/h5-6,8-9,11H,3-4,7H2,1-2H3.
What are the key properties of ethyl 2-(1-cyanobutyl)benzoate?
ethyl 2-(1-cyanobutyl)benzoate has a molecular weight of 231.29 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-cyanobutyl)benzoate is sourced from PubChem (CID 54590779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).