ethyl 2-(2-chloro-5-cyano-3-methylphenyl)acetate

C12H12ClNO2 — CID 134653257

IUPACethyl 2-(2-chloro-5-cyano-3-methylphenyl)acetate
SMILESCCOC(=O)Cc1cc(C#N)cc(C)c1Cl
InChIInChI=1S/C12H12ClNO2/c1-3-16-11(15)6-10-5-9(7-14)4-8(2)12(10)13/h4-5H,3,6H2,1-2H3
InChIKeySECNKOTWTFEHAU-UHFFFAOYSA-N
MW237.69 g/mol
LogP2.63
Rot. Bonds3

About ethyl 2-(2-chloro-5-cyano-3-methylphenyl)acetate

ethyl 2-(2-chloro-5-cyano-3-methylphenyl)acetate (PubChem CID 134653257) has the molecular formula C12H12ClNO2 and a molecular weight of 237.69 g/mol. Its IUPAC name is ethyl 2-(2-chloro-5-cyano-3-methylphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-chloro-5-cyano-3-methylphenyl)acetate
PubChem CID134653257
Molecular FormulaC12H12ClNO2
Molecular Weight237.69 g/mol
Exact Mass237.06
IUPAC Nameethyl 2-(2-chloro-5-cyano-3-methylphenyl)acetate
SMILESCCOC(=O)Cc1cc(C#N)cc(C)c1Cl
InChIInChI=1S/C12H12ClNO2/c1-3-16-11(15)6-10-5-9(7-14)4-8(2)12(10)13/h4-5H,3,6H2,1-2H3
InChIKeySECNKOTWTFEHAU-UHFFFAOYSA-N
XLogP2.63
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[3-(aminomethyl)-2-chloro-5-cyanophenyl]acetate
CID 134654914
methyl 2-(2-chloro-5-cyano-3-methylphenyl)acetate
CID 171029913
ethyl 2-(5-cyano-2-fluoro-3-methylphenyl)acetate
CID 134633593
ethyl 2-[5-cyano-2-(difluoromethyl)-3-methylphenyl]acetate
CID 134633590
ethyl 2-[3-(chloromethyl)-5-cyano-2-hydroxyphenyl]acetate
CID 165345328
ethyl 2-(5-cyano-2-methyl-3-sulfanylphenyl)acetate
CID 134614258
ethyl 2-[5-cyano-3-(difluoromethyl)-2-hydroxyphenyl]acetate
CID 134654835
ethyl 2-[2-(chloromethyl)-5-cyano-3-(difluoromethyl)phenyl]acetate
CID 134632100
ethyl 2-[3-(bromomethyl)-5-cyano-2-ethylphenyl]acetate
CID 134614787
ethane;ethyl 2-(4-cyano-2-hydroxyphenyl)acetate
CID 156725106
ethyl 2-(5-cyano-2-fluorophenyl)acetate
CID 134652042
ethyl 2-(2-bromo-5-cyanophenyl)acetate
CID 134652096

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-chloro-5-cyano-3-methylphenyl)acetate?
The IUPAC name of ethyl 2-(2-chloro-5-cyano-3-methylphenyl)acetate (CID 134653257) is ethyl 2-(2-chloro-5-cyano-3-methylphenyl)acetate.
What is the SMILES notation for ethyl 2-(2-chloro-5-cyano-3-methylphenyl)acetate?
The canonical SMILES for ethyl 2-(2-chloro-5-cyano-3-methylphenyl)acetate is CCOC(=O)Cc1cc(C#N)cc(C)c1Cl.
What is the InChIKey of ethyl 2-(2-chloro-5-cyano-3-methylphenyl)acetate?
The InChIKey is SECNKOTWTFEHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO2/c1-3-16-11(15)6-10-5-9(7-14)4-8(2)12(10)13/h4-5H,3,6H2,1-2H3.
What are the key properties of ethyl 2-(2-chloro-5-cyano-3-methylphenyl)acetate?
ethyl 2-(2-chloro-5-cyano-3-methylphenyl)acetate has a molecular weight of 237.69 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-chloro-5-cyano-3-methylphenyl)acetate is sourced from PubChem (CID 134653257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).