ethyl 2-(6-cyano-2,3-dihydroxyphenyl)acetate

C11H11NO4 — CID 134654415

IUPACethyl 2-(6-cyano-2,3-dihydroxyphenyl)acetate
SMILESCCOC(=O)Cc1c(C#N)ccc(O)c1O
InChIInChI=1S/C11H11NO4/c1-2-16-10(14)5-8-7(6-12)3-4-9(13)11(8)15/h3-4,13,15H,2,5H2,1H3
InChIKeyOEQPZZJHCOEVAV-UHFFFAOYSA-N
MW221.21 g/mol
LogP1.08
Rot. Bonds3

About ethyl 2-(6-cyano-2,3-dihydroxyphenyl)acetate

ethyl 2-(6-cyano-2,3-dihydroxyphenyl)acetate (PubChem CID 134654415) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is ethyl 2-(6-cyano-2,3-dihydroxyphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(6-cyano-2,3-dihydroxyphenyl)acetate
PubChem CID134654415
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Nameethyl 2-(6-cyano-2,3-dihydroxyphenyl)acetate
SMILESCCOC(=O)Cc1c(C#N)ccc(O)c1O
InChIInChI=1S/C11H11NO4/c1-2-16-10(14)5-8-7(6-12)3-4-9(13)11(8)15/h3-4,13,15H,2,5H2,1H3
InChIKeyOEQPZZJHCOEVAV-UHFFFAOYSA-N
XLogP1.08
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[3-cyano-2-(difluoromethyl)-6-hydroxyphenyl]acetate
CID 134654452
ethyl 2-(2-bromo-6-cyano-3-ethylphenyl)acetate
CID 134652473
ethyl 2-[2-(aminomethyl)-6-cyano-3-methylphenyl]acetate
CID 134654938
ethyl 2-[3-cyano-2-(hydroxymethyl)-6-methylphenyl]acetate
CID 134614695
ethyl 2-[3-cyano-6-ethyl-2-(hydroxymethyl)phenyl]acetate
CID 134614587
ethyl 2-(4-cyano-2-ethyl-3-hydroxyphenyl)acetate
CID 134614494
ethyl 2-(6-cyano-2-ethyl-3-sulfanylphenyl)acetate
CID 134614206
ethyl 2-(6-cyano-2-ethyl-3-iodophenyl)acetate
CID 134614208
ethyl 2-(2-bromo-6-cyano-3-iodophenyl)acetate
CID 134638498
ethyl 2-[3-cyano-6-(difluoromethyl)-2-hydroxyphenyl]acetate
CID 134654833
ethyl 2-(2-cyano-6-hydroxy-3-methylphenyl)acetate
CID 134632251
ethyl 2-(2-chloro-6-cyano-3-iodophenyl)acetate
CID 134653220

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-cyano-2,3-dihydroxyphenyl)acetate?
The IUPAC name of ethyl 2-(6-cyano-2,3-dihydroxyphenyl)acetate (CID 134654415) is ethyl 2-(6-cyano-2,3-dihydroxyphenyl)acetate.
What is the SMILES notation for ethyl 2-(6-cyano-2,3-dihydroxyphenyl)acetate?
The canonical SMILES for ethyl 2-(6-cyano-2,3-dihydroxyphenyl)acetate is CCOC(=O)Cc1c(C#N)ccc(O)c1O.
What is the InChIKey of ethyl 2-(6-cyano-2,3-dihydroxyphenyl)acetate?
The InChIKey is OEQPZZJHCOEVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-2-16-10(14)5-8-7(6-12)3-4-9(13)11(8)15/h3-4,13,15H,2,5H2,1H3.
What are the key properties of ethyl 2-(6-cyano-2,3-dihydroxyphenyl)acetate?
ethyl 2-(6-cyano-2,3-dihydroxyphenyl)acetate has a molecular weight of 221.21 g/mol, XLogP of 1.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-cyano-2,3-dihydroxyphenyl)acetate is sourced from PubChem (CID 134654415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).