ethyl 2-[2-[cyano(hydroperoxy)methyl]phenoxy]acetate

C12H13NO5 — CID 89328311

IUPACethyl 2-[2-[cyano(hydroperoxy)methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccccc1C(C#N)OO
InChIInChI=1S/C12H13NO5/c1-2-16-12(14)8-17-10-6-4-3-5-9(10)11(7-13)18-15/h3-6,11,15H,2,8H2,1H3
InChIKeyYYPVARSITWAINF-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.68
Rot. Bonds6

About ethyl 2-[2-[cyano(hydroperoxy)methyl]phenoxy]acetate

ethyl 2-[2-[cyano(hydroperoxy)methyl]phenoxy]acetate (PubChem CID 89328311) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is ethyl 2-[2-[cyano(hydroperoxy)methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[cyano(hydroperoxy)methyl]phenoxy]acetate
PubChem CID89328311
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Nameethyl 2-[2-[cyano(hydroperoxy)methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccccc1C(C#N)OO
InChIInChI=1S/C12H13NO5/c1-2-16-12(14)8-17-10-6-4-3-5-9(10)11(7-13)18-15/h3-6,11,15H,2,8H2,1H3
InChIKeyYYPVARSITWAINF-UHFFFAOYSA-N
XLogP1.68
TPSA88.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[cyano(hydroperoxy)methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-[cyano(hydroperoxy)methyl]phenoxy]acetate (CID 89328311) is ethyl 2-[2-[cyano(hydroperoxy)methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-[cyano(hydroperoxy)methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-[cyano(hydroperoxy)methyl]phenoxy]acetate is CCOC(=O)COc1ccccc1C(C#N)OO.
What is the InChIKey of ethyl 2-[2-[cyano(hydroperoxy)methyl]phenoxy]acetate?
The InChIKey is YYPVARSITWAINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-2-16-12(14)8-17-10-6-4-3-5-9(10)11(7-13)18-15/h3-6,11,15H,2,8H2,1H3.
What are the key properties of ethyl 2-[2-[cyano(hydroperoxy)methyl]phenoxy]acetate?
ethyl 2-[2-[cyano(hydroperoxy)methyl]phenoxy]acetate has a molecular weight of 251.24 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[cyano(hydroperoxy)methyl]phenoxy]acetate is sourced from PubChem (CID 89328311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).