methyl 2-(5-cyano-2,3-diethylphenyl)acetate

C14H17NO2 — CID 134613444

IUPACmethyl 2-(5-cyano-2,3-diethylphenyl)acetate
SMILESCCc1cc(C#N)cc(CC(=O)OC)c1CC
InChIInChI=1S/C14H17NO2/c1-4-11-6-10(9-15)7-12(13(11)5-2)8-14(16)17-3/h6-7H,4-5,8H2,1-3H3
InChIKeyUTOYUMOBRQHKSG-UHFFFAOYSA-N
MW231.29 g/mol
LogP2.40
Rot. Bonds4

About methyl 2-(5-cyano-2,3-diethylphenyl)acetate

methyl 2-(5-cyano-2,3-diethylphenyl)acetate (PubChem CID 134613444) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is methyl 2-(5-cyano-2,3-diethylphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(5-cyano-2,3-diethylphenyl)acetate
PubChem CID134613444
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Namemethyl 2-(5-cyano-2,3-diethylphenyl)acetate
SMILESCCc1cc(C#N)cc(CC(=O)OC)c1CC
InChIInChI=1S/C14H17NO2/c1-4-11-6-10(9-15)7-12(13(11)5-2)8-14(16)17-3/h6-7H,4-5,8H2,1-3H3
InChIKeyUTOYUMOBRQHKSG-UHFFFAOYSA-N
XLogP2.40
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[4-cyano-2-ethyl-6-(hydroxymethyl)phenyl]acetate
CID 134613542
ethyl 2-[3-(bromomethyl)-5-cyano-2-ethylphenyl]acetate
CID 134614787
methyl 2-(2-chloro-5-cyano-3-methylphenyl)acetate
CID 171029913
methyl 2-[2-bromo-5-cyano-3-(hydroxymethyl)phenyl]acetate
CID 134638894
methyl 2-[2-(chloromethyl)-5-cyano-3-nitrophenyl]acetate
CID 134634345
methyl 2-(2-cyano-3-ethyl-4-methoxyphenyl)acetate
CID 134614048
methyl 2-[2-bromo-5-cyano-3-(trifluoromethyl)phenyl]acetate
CID 134634220
methyl 2-[4-cyano-2-fluoro-6-(trifluoromethyl)phenyl]acetate
CID 165344465
methyl 2-[3-cyano-2-ethyl-4-(hydroxymethyl)phenyl]acetate
CID 134613771
methyl 2-(4-cyano-3-ethyl-2-hydroxyphenyl)acetate
CID 134613517
methyl 5-cyano-2-ethyl-3-iodobenzoate
CID 131410880
methyl 2-(2-chloro-5-cyano-3-nitrophenyl)acetate
CID 171029943

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-cyano-2,3-diethylphenyl)acetate?
The IUPAC name of methyl 2-(5-cyano-2,3-diethylphenyl)acetate (CID 134613444) is methyl 2-(5-cyano-2,3-diethylphenyl)acetate.
What is the SMILES notation for methyl 2-(5-cyano-2,3-diethylphenyl)acetate?
The canonical SMILES for methyl 2-(5-cyano-2,3-diethylphenyl)acetate is CCc1cc(C#N)cc(CC(=O)OC)c1CC.
What is the InChIKey of methyl 2-(5-cyano-2,3-diethylphenyl)acetate?
The InChIKey is UTOYUMOBRQHKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-4-11-6-10(9-15)7-12(13(11)5-2)8-14(16)17-3/h6-7H,4-5,8H2,1-3H3.
What are the key properties of methyl 2-(5-cyano-2,3-diethylphenyl)acetate?
methyl 2-(5-cyano-2,3-diethylphenyl)acetate has a molecular weight of 231.29 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-cyano-2,3-diethylphenyl)acetate is sourced from PubChem (CID 134613444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).