ethyl 2-[2-cyano-4-(hydroxymethyl)-3-methylphenyl]acetate

C13H15NO3 — CID 134632197

IUPACethyl 2-[2-cyano-4-(hydroxymethyl)-3-methylphenyl]acetate
SMILESCCOC(=O)Cc1ccc(CO)c(C)c1C#N
InChIInChI=1S/C13H15NO3/c1-3-17-13(16)6-10-4-5-11(8-15)9(2)12(10)7-14/h4-5,15H,3,6,8H2,1-2H3
InChIKeyLHLQXVFGXPEJPO-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.46
Rot. Bonds4

About ethyl 2-[2-cyano-4-(hydroxymethyl)-3-methylphenyl]acetate

ethyl 2-[2-cyano-4-(hydroxymethyl)-3-methylphenyl]acetate (PubChem CID 134632197) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is ethyl 2-[2-cyano-4-(hydroxymethyl)-3-methylphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-cyano-4-(hydroxymethyl)-3-methylphenyl]acetate
PubChem CID134632197
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Nameethyl 2-[2-cyano-4-(hydroxymethyl)-3-methylphenyl]acetate
SMILESCCOC(=O)Cc1ccc(CO)c(C)c1C#N
InChIInChI=1S/C13H15NO3/c1-3-17-13(16)6-10-4-5-11(8-15)9(2)12(10)7-14/h4-5,15H,3,6,8H2,1-2H3
InChIKeyLHLQXVFGXPEJPO-UHFFFAOYSA-N
XLogP1.46
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[2-cyano-4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]acetate
CID 134655342
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-3-hydroxy-4-iodophenyl)acetate
CID 134655360
ethyl 2-[4-(aminomethyl)-2-cyano-3-sulfanylphenyl]acetate
CID 134652272
ethyl 2-(2-chloro-3-cyano-4-ethylphenyl)acetate
CID 134615165
ethyl 2-[2-cyano-3-(difluoromethyl)-6-(hydroxymethyl)phenyl]acetate
CID 134653748
ethyl 2-(2-cyano-3-fluoro-4-methoxyphenyl)acetate
CID 134653984
ethyl 2-[4-(chloromethyl)-2-cyano-3-(trifluoromethyl)phenyl]acetate
CID 134633311
ethyl 2-[2-cyano-3-hydroxy-4-(trifluoromethyl)phenyl]acetate
CID 134654225
ethyl 2-(3-cyano-2-fluoro-4-hydroxyphenyl)acetate
CID 134654362
ethyl 2-(3-cyano-2-methoxy-4-methylphenyl)acetate
CID 134633002

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-cyano-4-(hydroxymethyl)-3-methylphenyl]acetate?
The IUPAC name of ethyl 2-[2-cyano-4-(hydroxymethyl)-3-methylphenyl]acetate (CID 134632197) is ethyl 2-[2-cyano-4-(hydroxymethyl)-3-methylphenyl]acetate.
What is the SMILES notation for ethyl 2-[2-cyano-4-(hydroxymethyl)-3-methylphenyl]acetate?
The canonical SMILES for ethyl 2-[2-cyano-4-(hydroxymethyl)-3-methylphenyl]acetate is CCOC(=O)Cc1ccc(CO)c(C)c1C#N.
What is the InChIKey of ethyl 2-[2-cyano-4-(hydroxymethyl)-3-methylphenyl]acetate?
The InChIKey is LHLQXVFGXPEJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-3-17-13(16)6-10-4-5-11(8-15)9(2)12(10)7-14/h4-5,15H,3,6,8H2,1-2H3.
What are the key properties of ethyl 2-[2-cyano-4-(hydroxymethyl)-3-methylphenyl]acetate?
ethyl 2-[2-cyano-4-(hydroxymethyl)-3-methylphenyl]acetate has a molecular weight of 233.27 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-cyano-4-(hydroxymethyl)-3-methylphenyl]acetate is sourced from PubChem (CID 134632197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).