ethyl 2-[3-cyano-2-(hydroxymethyl)-6-methylphenyl]acetate

C13H15NO3 — CID 134614695

IUPACethyl 2-[3-cyano-2-(hydroxymethyl)-6-methylphenyl]acetate
SMILESCCOC(=O)Cc1c(C)ccc(C#N)c1CO
InChIInChI=1S/C13H15NO3/c1-3-17-13(16)6-11-9(2)4-5-10(7-14)12(11)8-15/h4-5,15H,3,6,8H2,1-2H3
InChIKeyQDZJDTRLYNXKIQ-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.46
Rot. Bonds4

About ethyl 2-[3-cyano-2-(hydroxymethyl)-6-methylphenyl]acetate

ethyl 2-[3-cyano-2-(hydroxymethyl)-6-methylphenyl]acetate (PubChem CID 134614695) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is ethyl 2-[3-cyano-2-(hydroxymethyl)-6-methylphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-cyano-2-(hydroxymethyl)-6-methylphenyl]acetate
PubChem CID134614695
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Nameethyl 2-[3-cyano-2-(hydroxymethyl)-6-methylphenyl]acetate
SMILESCCOC(=O)Cc1c(C)ccc(C#N)c1CO
InChIInChI=1S/C13H15NO3/c1-3-17-13(16)6-11-9(2)4-5-10(7-14)12(11)8-15/h4-5,15H,3,6,8H2,1-2H3
InChIKeyQDZJDTRLYNXKIQ-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-[3-cyano-6-ethyl-2-(hydroxymethyl)phenyl]acetate
CID 134614587
ethyl 2-[2-(aminomethyl)-6-cyano-3-methylphenyl]acetate
CID 134654938
ethyl 2-[2-bromo-4-cyano-3-(hydroxymethyl)phenyl]acetate
CID 134638788
ethyl 2-(6-cyano-2,3-dihydroxyphenyl)acetate
CID 134654415
ethyl 2-(2-bromo-6-cyano-3-ethylphenyl)acetate
CID 134652473
ethyl 2-(6-cyano-2-ethyl-3-sulfanylphenyl)acetate
CID 134614206
ethyl 2-[6-(chloromethyl)-3-cyano-2-methylphenyl]acetate
CID 134633697
ethyl 2-(6-cyano-2-ethyl-3-iodophenyl)acetate
CID 134614208
ethyl 2-(2-bromo-6-cyano-3-iodophenyl)acetate
CID 134638498
ethyl 2-(2-chloro-6-cyano-3-iodophenyl)acetate
CID 134653220
ethyl 2-(3-chloro-6-cyano-2-iodophenyl)acetate
CID 134653227
ethyl 2-(2-cyano-3-fluoro-6-methylphenyl)acetate
CID 134615064

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-cyano-2-(hydroxymethyl)-6-methylphenyl]acetate?
The IUPAC name of ethyl 2-[3-cyano-2-(hydroxymethyl)-6-methylphenyl]acetate (CID 134614695) is ethyl 2-[3-cyano-2-(hydroxymethyl)-6-methylphenyl]acetate.
What is the SMILES notation for ethyl 2-[3-cyano-2-(hydroxymethyl)-6-methylphenyl]acetate?
The canonical SMILES for ethyl 2-[3-cyano-2-(hydroxymethyl)-6-methylphenyl]acetate is CCOC(=O)Cc1c(C)ccc(C#N)c1CO.
What is the InChIKey of ethyl 2-[3-cyano-2-(hydroxymethyl)-6-methylphenyl]acetate?
The InChIKey is QDZJDTRLYNXKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-3-17-13(16)6-11-9(2)4-5-10(7-14)12(11)8-15/h4-5,15H,3,6,8H2,1-2H3.
What are the key properties of ethyl 2-[3-cyano-2-(hydroxymethyl)-6-methylphenyl]acetate?
ethyl 2-[3-cyano-2-(hydroxymethyl)-6-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-[3-cyano-2-(hydroxymethyl)-6-methylphenyl]acetate is sourced from PubChem (CID 134614695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).