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

C13H14ClNO2 — CID 134614781

IUPACethyl 2-(3-chloro-4-cyano-2-ethylphenyl)acetate
SMILESCCOC(=O)Cc1ccc(C#N)c(Cl)c1CC
InChIInChI=1S/C13H14ClNO2/c1-3-11-9(7-12(16)17-4-2)5-6-10(8-15)13(11)14/h5-6H,3-4,7H2,1-2H3
InChIKeyNGRANMGGVLUFBH-UHFFFAOYSA-N
MW251.71 g/mol
LogP2.88
Rot. Bonds4

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

ethyl 2-(3-chloro-4-cyano-2-ethylphenyl)acetate (PubChem CID 134614781) has the molecular formula C13H14ClNO2 and a molecular weight of 251.71 g/mol. Its IUPAC name is ethyl 2-(3-chloro-4-cyano-2-ethylphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-chloro-4-cyano-2-ethylphenyl)acetate
PubChem CID134614781
Molecular FormulaC13H14ClNO2
Molecular Weight251.71 g/mol
Exact Mass251.07
IUPAC Nameethyl 2-(3-chloro-4-cyano-2-ethylphenyl)acetate
SMILESCCOC(=O)Cc1ccc(C#N)c(Cl)c1CC
InChIInChI=1S/C13H14ClNO2/c1-3-11-9(7-12(16)17-4-2)5-6-10(8-15)13(11)14/h5-6H,3-4,7H2,1-2H3
InChIKeyNGRANMGGVLUFBH-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-(4-cyano-2-ethyl-3-hydroxyphenyl)acetate
CID 134614494
ethyl 2-[2-(aminomethyl)-4-cyano-3-ethylphenyl]acetate
CID 134652210
ethyl 2-[2-chloro-3-cyano-6-(trifluoromethoxy)phenyl]acetate
CID 134653312
ethyl 2-[3-bromo-2-(chloromethyl)-4-cyanophenyl]acetate
CID 134652438
ethyl 2-(2-chloro-3-cyano-4-ethylphenyl)acetate
CID 134615165
ethyl 2-chloro-3-cyano-6-ethylbenzoate
CID 134650863
ethyl 2-[2-chloro-3-cyano-6-(difluoromethoxy)phenyl]acetate
CID 134653089
ethyl 2-(2-chloro-6-cyano-3-iodophenyl)acetate
CID 134653220
ethyl 2-[3-cyano-6-ethyl-2-(hydroxymethyl)phenyl]acetate
CID 134614587
ethyl 2-(2-bromo-6-cyano-3-ethylphenyl)acetate
CID 134652473
ethyl 2-[4-cyano-2-(difluoromethoxy)-3-ethylphenyl]acetate
CID 134614513
ethyl 2-(6-cyano-2-ethyl-3-iodophenyl)acetate
CID 134614208

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chloro-4-cyano-2-ethylphenyl)acetate?
The IUPAC name of ethyl 2-(3-chloro-4-cyano-2-ethylphenyl)acetate (CID 134614781) is ethyl 2-(3-chloro-4-cyano-2-ethylphenyl)acetate.
What is the SMILES notation for ethyl 2-(3-chloro-4-cyano-2-ethylphenyl)acetate?
The canonical SMILES for ethyl 2-(3-chloro-4-cyano-2-ethylphenyl)acetate is CCOC(=O)Cc1ccc(C#N)c(Cl)c1CC.
What is the InChIKey of ethyl 2-(3-chloro-4-cyano-2-ethylphenyl)acetate?
The InChIKey is NGRANMGGVLUFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO2/c1-3-11-9(7-12(16)17-4-2)5-6-10(8-15)13(11)14/h5-6H,3-4,7H2,1-2H3.
What are the key properties of ethyl 2-(3-chloro-4-cyano-2-ethylphenyl)acetate?
ethyl 2-(3-chloro-4-cyano-2-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-(3-chloro-4-cyano-2-ethylphenyl)acetate is sourced from PubChem (CID 134614781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).