ethyl 3-cyano-2-oxo-3-phenylpropanoate

C12H11NO3 — CID 22845

IUPACethyl 3-cyano-2-oxo-3-phenylpropanoate
SMILESCCOC(=O)C(=O)C(C#N)c1ccccc1
InChIInChI=1S/C12H11NO3/c1-2-16-12(15)11(14)10(8-13)9-6-4-3-5-7-9/h3-7,10H,2H2,1H3
InChIKeyYWNRATDDUSMBPR-UHFFFAOYSA-N
MW217.22 g/mol
LogP1.43
Rot. Bonds4

About ethyl 3-cyano-2-oxo-3-phenylpropanoate

ethyl 3-cyano-2-oxo-3-phenylpropanoate (PubChem CID 22845) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is ethyl 3-cyano-2-oxo-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 3-cyano-2-oxo-3-phenylpropanoate
PubChem CID22845
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Nameethyl 3-cyano-2-oxo-3-phenylpropanoate
SMILESCCOC(=O)C(=O)C(C#N)c1ccccc1
InChIInChI=1S/C12H11NO3/c1-2-16-12(15)11(14)10(8-13)9-6-4-3-5-7-9/h3-7,10H,2H2,1H3
InChIKeyYWNRATDDUSMBPR-UHFFFAOYSA-N
XLogP1.43
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-2-oxo-3-phenylpropanoate?
The IUPAC name of ethyl 3-cyano-2-oxo-3-phenylpropanoate (CID 22845) is ethyl 3-cyano-2-oxo-3-phenylpropanoate.
What is the SMILES notation for ethyl 3-cyano-2-oxo-3-phenylpropanoate?
The canonical SMILES for ethyl 3-cyano-2-oxo-3-phenylpropanoate is CCOC(=O)C(=O)C(C#N)c1ccccc1.
What is the InChIKey of ethyl 3-cyano-2-oxo-3-phenylpropanoate?
The InChIKey is YWNRATDDUSMBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-2-16-12(15)11(14)10(8-13)9-6-4-3-5-7-9/h3-7,10H,2H2,1H3.
What are the key properties of ethyl 3-cyano-2-oxo-3-phenylpropanoate?
ethyl 3-cyano-2-oxo-3-phenylpropanoate has a molecular weight of 217.22 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-2-oxo-3-phenylpropanoate is sourced from PubChem (CID 22845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).