ethyl 2-(2-chloro-3-cyano-4-ethylphenyl)acetate

C13H14ClNO2 — CID 134615165

IUPACethyl 2-(2-chloro-3-cyano-4-ethylphenyl)acetate
SMILESCCOC(=O)Cc1ccc(CC)c(C#N)c1Cl
InChIInChI=1S/C13H14ClNO2/c1-3-9-5-6-10(7-12(16)17-4-2)13(14)11(9)8-15/h5-6H,3-4,7H2,1-2H3
InChIKeyRWZVSXYVWQIXHO-UHFFFAOYSA-N
MW251.71 g/mol
LogP2.88
Rot. Bonds4

About ethyl 2-(2-chloro-3-cyano-4-ethylphenyl)acetate

ethyl 2-(2-chloro-3-cyano-4-ethylphenyl)acetate (PubChem CID 134615165) has the molecular formula C13H14ClNO2 and a molecular weight of 251.71 g/mol. Its IUPAC name is ethyl 2-(2-chloro-3-cyano-4-ethylphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-chloro-3-cyano-4-ethylphenyl)acetate
PubChem CID134615165
Molecular FormulaC13H14ClNO2
Molecular Weight251.71 g/mol
Exact Mass251.07
IUPAC Nameethyl 2-(2-chloro-3-cyano-4-ethylphenyl)acetate
SMILESCCOC(=O)Cc1ccc(CC)c(C#N)c1Cl
InChIInChI=1S/C13H14ClNO2/c1-3-9-5-6-10(7-12(16)17-4-2)13(14)11(9)8-15/h5-6H,3-4,7H2,1-2H3
InChIKeyRWZVSXYVWQIXHO-UHFFFAOYSA-N
XLogP2.88
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.71
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[3-chloro-2-cyano-4-(difluoromethoxy)phenyl]acetate
CID 134653100
ethyl 2-[3-chloro-2-cyano-4-(trifluoromethylsulfanyl)phenyl]acetate
CID 134654874
ethyl 2-(3-chloro-4-cyano-2-ethylphenyl)acetate
CID 134614781
ethyl 2-[2-cyano-3-ethyl-6-(hydroxymethyl)phenyl]acetate
CID 134615079
ethyl 2-(3-cyano-2-hydroxy-4-methylphenyl)acetate
CID 134632991
ethyl 2-[2-cyano-4-(hydroxymethyl)-3-methylphenyl]acetate
CID 134632197
ethyl 2-[6-chloro-3-(chloromethyl)-2-cyanophenyl]acetate
CID 134653059
ethyl 2-[4-(chloromethyl)-2-cyano-3-(trifluoromethyl)phenyl]acetate
CID 134633311
ethyl 2-(2,3-dichloro-4-hydroxyphenyl)acetate
CID 171030250
ethyl 2-(4-chloro-3-cyano-2-nitrophenyl)acetate
CID 134653348
ethyl 2-[4-chloro-2-cyano-3-(trifluoromethoxy)phenyl]acetate
CID 134653354
ethyl 2-(3-cyano-2-fluoro-4-hydroxyphenyl)acetate
CID 134654362

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-chloro-3-cyano-4-ethylphenyl)acetate?
The IUPAC name of ethyl 2-(2-chloro-3-cyano-4-ethylphenyl)acetate (CID 134615165) is ethyl 2-(2-chloro-3-cyano-4-ethylphenyl)acetate.
What is the SMILES notation for ethyl 2-(2-chloro-3-cyano-4-ethylphenyl)acetate?
The canonical SMILES for ethyl 2-(2-chloro-3-cyano-4-ethylphenyl)acetate is CCOC(=O)Cc1ccc(CC)c(C#N)c1Cl.
What is the InChIKey of ethyl 2-(2-chloro-3-cyano-4-ethylphenyl)acetate?
The InChIKey is RWZVSXYVWQIXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO2/c1-3-9-5-6-10(7-12(16)17-4-2)13(14)11(9)8-15/h5-6H,3-4,7H2,1-2H3.
What are the key properties of ethyl 2-(2-chloro-3-cyano-4-ethylphenyl)acetate?
ethyl 2-(2-chloro-3-cyano-4-ethylphenyl)acetate has a molecular weight of 251.71 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-chloro-3-cyano-4-ethylphenyl)acetate is sourced from PubChem (CID 134615165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).