ethyl 2-(2-cyano-5-hydroxy-4-methylphenyl)acetate

C12H13NO3 — CID 134632229

IUPACethyl 2-(2-cyano-5-hydroxy-4-methylphenyl)acetate
SMILESCCOC(=O)Cc1cc(O)c(C)cc1C#N
InChIInChI=1S/C12H13NO3/c1-3-16-12(15)6-9-5-11(14)8(2)4-10(9)7-13/h4-5,14H,3,6H2,1-2H3
InChIKeyILJCACKSMTVVAU-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.68
Rot. Bonds3

About ethyl 2-(2-cyano-5-hydroxy-4-methylphenyl)acetate

ethyl 2-(2-cyano-5-hydroxy-4-methylphenyl)acetate (PubChem CID 134632229) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is ethyl 2-(2-cyano-5-hydroxy-4-methylphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-cyano-5-hydroxy-4-methylphenyl)acetate
PubChem CID134632229
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Nameethyl 2-(2-cyano-5-hydroxy-4-methylphenyl)acetate
SMILESCCOC(=O)Cc1cc(O)c(C)cc1C#N
InChIInChI=1S/C12H13NO3/c1-3-16-12(15)6-9-5-11(14)8(2)4-10(9)7-13/h4-5,14H,3,6H2,1-2H3
InChIKeyILJCACKSMTVVAU-UHFFFAOYSA-N
XLogP1.68
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(2-cyano-5-hydroxy-4-iodophenyl)acetate
CID 134655685
ethyl 2-[4-(bromomethyl)-5-cyano-2-hydroxyphenyl]acetate
CID 134652867
ethyl 2-[2-cyano-4-methyl-5-(trifluoromethyl)phenyl]acetate
CID 134632215
ethyl 2-[4-(aminomethyl)-2-cyano-5-methylphenyl]acetate
CID 134652320
ethyl 2-(5-bromo-2-cyano-4-ethylphenyl)acetate
CID 134652496
ethyl 2-[5-(aminomethyl)-4-cyano-2-hydroxyphenyl]acetate
CID 134652264
ethyl 2-(5-cyano-4-ethyl-2-methylphenyl)acetate
CID 134614240
ethyl 2-(4,5-dichloro-2-cyanophenyl)acetate
CID 134654059
ethyl 2-[2-cyano-5-(difluoromethyl)-4-hydroxyphenyl]acetate
CID 134654491
ethyl 2-(5-bromo-4-cyano-2-methylphenyl)acetate
CID 134652671
ethyl 2-[2-(bromomethyl)-5-cyano-4-hydroxyphenyl]acetate
CID 134652854
ethyl 2-[2-(chloromethyl)-5-cyano-4-hydroxyphenyl]acetate
CID 134653831

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-cyano-5-hydroxy-4-methylphenyl)acetate?
The IUPAC name of ethyl 2-(2-cyano-5-hydroxy-4-methylphenyl)acetate (CID 134632229) is ethyl 2-(2-cyano-5-hydroxy-4-methylphenyl)acetate.
What is the SMILES notation for ethyl 2-(2-cyano-5-hydroxy-4-methylphenyl)acetate?
The canonical SMILES for ethyl 2-(2-cyano-5-hydroxy-4-methylphenyl)acetate is CCOC(=O)Cc1cc(O)c(C)cc1C#N.
What is the InChIKey of ethyl 2-(2-cyano-5-hydroxy-4-methylphenyl)acetate?
The InChIKey is ILJCACKSMTVVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-3-16-12(15)6-9-5-11(14)8(2)4-10(9)7-13/h4-5,14H,3,6H2,1-2H3.
What are the key properties of ethyl 2-(2-cyano-5-hydroxy-4-methylphenyl)acetate?
ethyl 2-(2-cyano-5-hydroxy-4-methylphenyl)acetate has a molecular weight of 219.24 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-cyano-5-hydroxy-4-methylphenyl)acetate is sourced from PubChem (CID 134632229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).