ethyl 2-(5-cyano-2-hydroxy-3-methoxyphenyl)-2-oxoacetate

C12H11NO5 — CID 117375278

IUPACethyl 2-(5-cyano-2-hydroxy-3-methoxyphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(C#N)cc(OC)c1O
InChIInChI=1S/C12H11NO5/c1-3-18-12(16)11(15)8-4-7(6-13)5-9(17-2)10(8)14/h4-5,14H,3H2,1-2H3
InChIKeyDPAJUVVAVXMZFA-UHFFFAOYSA-N
MW249.22 g/mol
LogP1.02
Rot. Bonds4

About ethyl 2-(5-cyano-2-hydroxy-3-methoxyphenyl)-2-oxoacetate

ethyl 2-(5-cyano-2-hydroxy-3-methoxyphenyl)-2-oxoacetate (PubChem CID 117375278) has the molecular formula C12H11NO5 and a molecular weight of 249.22 g/mol. Its IUPAC name is ethyl 2-(5-cyano-2-hydroxy-3-methoxyphenyl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(5-cyano-2-hydroxy-3-methoxyphenyl)-2-oxoacetate
PubChem CID117375278
Molecular FormulaC12H11NO5
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Nameethyl 2-(5-cyano-2-hydroxy-3-methoxyphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(C#N)cc(OC)c1O
InChIInChI=1S/C12H11NO5/c1-3-18-12(16)11(15)8-4-7(6-13)5-9(17-2)10(8)14/h4-5,14H,3H2,1-2H3
InChIKeyDPAJUVVAVXMZFA-UHFFFAOYSA-N
XLogP1.02
TPSA96.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-(2-aminoacetyl)-4-hydroxy-5-methoxybenzonitrile
CID 117294523
ethyl 2-(2-hydroxy-3-methoxy-5-propan-2-ylphenyl)-2-oxoacetate
CID 117419486
ethyl 5-cyano-2-ethyl-3-methoxybenzoate
CID 134614308
ethyl 2-(3-fluoro-4-hydroxy-5-methoxyphenyl)-2-oxoacetate
CID 117356980
ethyl 2-(3-cyano-4,5-dimethoxyphenyl)-2-oxoacetate
CID 117411928
ethyl 2-(3-fluoro-2-hydroxy-4,5-dimethoxyphenyl)-2-oxoacetate
CID 117433104
ethyl 2-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)-2-oxoacetate
CID 117466332
ethyl 5-cyano-2-methoxybenzoate
CID 117275313
ethyl 2-(4-cyano-2-hydroxy-6-methoxyphenyl)acetate
CID 134654711
ethyl (2Z)-2-[(4-cyano-2-methoxyphenyl)methylidene]-4,4-diethoxy-3-oxobutanoate
CID 59186913
ethyl 3-cyano-4-hydroxy-5-methoxybenzoate
CID 134644106
5-(2-ethoxy-2-oxoacetyl)-2-hydroxy-4-methoxybenzoic acid
CID 117423954

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-cyano-2-hydroxy-3-methoxyphenyl)-2-oxoacetate?
The IUPAC name of ethyl 2-(5-cyano-2-hydroxy-3-methoxyphenyl)-2-oxoacetate (CID 117375278) is ethyl 2-(5-cyano-2-hydroxy-3-methoxyphenyl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(5-cyano-2-hydroxy-3-methoxyphenyl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(5-cyano-2-hydroxy-3-methoxyphenyl)-2-oxoacetate is CCOC(=O)C(=O)c1cc(C#N)cc(OC)c1O.
What is the InChIKey of ethyl 2-(5-cyano-2-hydroxy-3-methoxyphenyl)-2-oxoacetate?
The InChIKey is DPAJUVVAVXMZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO5/c1-3-18-12(16)11(15)8-4-7(6-13)5-9(17-2)10(8)14/h4-5,14H,3H2,1-2H3.
What are the key properties of ethyl 2-(5-cyano-2-hydroxy-3-methoxyphenyl)-2-oxoacetate?
ethyl 2-(5-cyano-2-hydroxy-3-methoxyphenyl)-2-oxoacetate has a molecular weight of 249.22 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-cyano-2-hydroxy-3-methoxyphenyl)-2-oxoacetate is sourced from PubChem (CID 117375278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).