ethyl 3-cyano-3-(3-methoxyphenyl)-2-oxopropanoate

C13H13NO4 — CID 66490672

IUPACethyl 3-cyano-3-(3-methoxyphenyl)-2-oxopropanoate
SMILESCCOC(=O)C(=O)C(C#N)c1cccc(OC)c1
InChIInChI=1S/C13H13NO4/c1-3-18-13(16)12(15)11(8-14)9-5-4-6-10(7-9)17-2/h4-7,11H,3H2,1-2H3
InChIKeyOOIHSXHFSJJWJV-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.43
Rot. Bonds5

About ethyl 3-cyano-3-(3-methoxyphenyl)-2-oxopropanoate

ethyl 3-cyano-3-(3-methoxyphenyl)-2-oxopropanoate (PubChem CID 66490672) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is ethyl 3-cyano-3-(3-methoxyphenyl)-2-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-cyano-3-(3-methoxyphenyl)-2-oxopropanoate
PubChem CID66490672
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Nameethyl 3-cyano-3-(3-methoxyphenyl)-2-oxopropanoate
SMILESCCOC(=O)C(=O)C(C#N)c1cccc(OC)c1
InChIInChI=1S/C13H13NO4/c1-3-18-13(16)12(15)11(8-14)9-5-4-6-10(7-9)17-2/h4-7,11H,3H2,1-2H3
InChIKeyOOIHSXHFSJJWJV-UHFFFAOYSA-N
XLogP1.43
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(3-methoxyphenyl)-3-oxobutanenitrile
CID 6928256
2-(3-methoxyphenyl)-3-oxo-4-propylheptanenitrile
CID 82984266
2-(3-methoxyphenyl)-4-methyl-3-oxopentanenitrile
CID 61262930
2-(3-methoxyphenyl)-4,4-dimethyl-3-oxopentanenitrile
CID 61262926
2-(3-methoxyphenyl)-5,5-dimethyl-3-oxohexanenitrile
CID 61264033
ethyl 2-cyano-3-(3-methoxyphenyl)-5-oxohexanoate
CID 10589507
(2R)-4,4,4-trifluoro-2-(3-methoxyphenyl)-3-oxobutanenitrile
CID 86318932
ethyl 2-cyano-2-(6-methoxynaphthalen-2-yl)acetate
CID 135011770
3-(2,3-dimethylphenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile
CID 61264032
2-amino-2-(3-methoxyphenyl)acetonitrile
CID 13352448
ethyl 2-diazo-3-hydroxy-3-(3-methoxyphenyl)propanoate
CID 102154412
2-(3-methoxyphenyl)-3-(2-methylcyclopentyl)-3-oxopropanenitrile
CID 107179057

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-3-(3-methoxyphenyl)-2-oxopropanoate?
The IUPAC name of ethyl 3-cyano-3-(3-methoxyphenyl)-2-oxopropanoate (CID 66490672) is ethyl 3-cyano-3-(3-methoxyphenyl)-2-oxopropanoate.
What is the SMILES notation for ethyl 3-cyano-3-(3-methoxyphenyl)-2-oxopropanoate?
The canonical SMILES for ethyl 3-cyano-3-(3-methoxyphenyl)-2-oxopropanoate is CCOC(=O)C(=O)C(C#N)c1cccc(OC)c1.
What is the InChIKey of ethyl 3-cyano-3-(3-methoxyphenyl)-2-oxopropanoate?
The InChIKey is OOIHSXHFSJJWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-3-18-13(16)12(15)11(8-14)9-5-4-6-10(7-9)17-2/h4-7,11H,3H2,1-2H3.
What are the key properties of ethyl 3-cyano-3-(3-methoxyphenyl)-2-oxopropanoate?
ethyl 3-cyano-3-(3-methoxyphenyl)-2-oxopropanoate has a molecular weight of 247.25 g/mol, XLogP of 1.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-3-(3-methoxyphenyl)-2-oxopropanoate is sourced from PubChem (CID 66490672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).