ethyl 2-[4-cyano-2-(hydroxymethyl)-6-methoxyphenyl]acetate

C13H15NO4 — CID 134655167

IUPACethyl 2-[4-cyano-2-(hydroxymethyl)-6-methoxyphenyl]acetate
SMILESCCOC(=O)Cc1c(CO)cc(C#N)cc1OC
InChIInChI=1S/C13H15NO4/c1-3-18-13(16)6-11-10(8-15)4-9(7-14)5-12(11)17-2/h4-5,15H,3,6,8H2,1-2H3
InChIKeyZRXXMVZQVYQPHT-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.16
Rot. Bonds5

About ethyl 2-[4-cyano-2-(hydroxymethyl)-6-methoxyphenyl]acetate

ethyl 2-[4-cyano-2-(hydroxymethyl)-6-methoxyphenyl]acetate (PubChem CID 134655167) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is ethyl 2-[4-cyano-2-(hydroxymethyl)-6-methoxyphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-cyano-2-(hydroxymethyl)-6-methoxyphenyl]acetate
PubChem CID134655167
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Nameethyl 2-[4-cyano-2-(hydroxymethyl)-6-methoxyphenyl]acetate
SMILESCCOC(=O)Cc1c(CO)cc(C#N)cc1OC
InChIInChI=1S/C13H15NO4/c1-3-18-13(16)6-11-10(8-15)4-9(7-14)5-12(11)17-2/h4-5,15H,3,6,8H2,1-2H3
InChIKeyZRXXMVZQVYQPHT-UHFFFAOYSA-N
XLogP1.16
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(4-cyano-2-hydroxy-6-methoxyphenyl)acetate
CID 134654711
ethyl 2-(2-bromo-4-cyano-6-methoxyphenyl)acetate
CID 134652635
ethyl 2-[2-bromo-4-cyano-6-(hydroxymethyl)phenyl]acetate
CID 134638880
methyl 2-[4-cyano-2-ethyl-6-(hydroxymethyl)phenyl]acetate
CID 134613542
ethyl 2-(2-cyano-6-methoxy-4-nitrophenyl)acetate
CID 134654158
ethyl 5-cyano-2-ethyl-3-methoxybenzoate
CID 134614308
ethyl 2-[3-(bromomethyl)-5-cyano-2-ethylphenyl]acetate
CID 134614787
ethyl 2-(5-cyano-2-methoxy-3-sulfanylphenyl)acetate
CID 134654185
ethyl 5-cyano-3-(hydroxymethyl)-2-methoxybenzoate
CID 134642801
ethyl 2-[2-cyano-4-ethyl-6-(hydroxymethyl)phenyl]acetate
CID 134615004
ethyl 2-[4-cyano-2-(difluoromethyl)-6-ethylphenyl]acetate
CID 134614501
ethyl 2-[5-cyano-2-(hydroxymethyl)-3-nitrophenyl]acetate
CID 134654251

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-cyano-2-(hydroxymethyl)-6-methoxyphenyl]acetate?
The IUPAC name of ethyl 2-[4-cyano-2-(hydroxymethyl)-6-methoxyphenyl]acetate (CID 134655167) is ethyl 2-[4-cyano-2-(hydroxymethyl)-6-methoxyphenyl]acetate.
What is the SMILES notation for ethyl 2-[4-cyano-2-(hydroxymethyl)-6-methoxyphenyl]acetate?
The canonical SMILES for ethyl 2-[4-cyano-2-(hydroxymethyl)-6-methoxyphenyl]acetate is CCOC(=O)Cc1c(CO)cc(C#N)cc1OC.
What is the InChIKey of ethyl 2-[4-cyano-2-(hydroxymethyl)-6-methoxyphenyl]acetate?
The InChIKey is ZRXXMVZQVYQPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-3-18-13(16)6-11-10(8-15)4-9(7-14)5-12(11)17-2/h4-5,15H,3,6,8H2,1-2H3.
What are the key properties of ethyl 2-[4-cyano-2-(hydroxymethyl)-6-methoxyphenyl]acetate?
ethyl 2-[4-cyano-2-(hydroxymethyl)-6-methoxyphenyl]acetate has a molecular weight of 249.27 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-cyano-2-(hydroxymethyl)-6-methoxyphenyl]acetate is sourced from PubChem (CID 134655167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).