ethyl 3-anilino-2-cyano-3-oxopropanoate

C12H12N2O3 — CID 15707517

IUPACethyl 3-anilino-2-cyano-3-oxopropanoate
SMILESCCOC(=O)C(C#N)C(=O)Nc1ccccc1
InChIInChI=1S/C12H12N2O3/c1-2-17-12(16)10(8-13)11(15)14-9-6-4-3-5-7-9/h3-7,10H,2H2,1H3,(H,14,15)
InChIKeyLHPBDXVFSIOXGM-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.33
Rot. Bonds4

About ethyl 3-anilino-2-cyano-3-oxopropanoate

ethyl 3-anilino-2-cyano-3-oxopropanoate (PubChem CID 15707517) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is ethyl 3-anilino-2-cyano-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-anilino-2-cyano-3-oxopropanoate
PubChem CID15707517
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Nameethyl 3-anilino-2-cyano-3-oxopropanoate
SMILESCCOC(=O)C(C#N)C(=O)Nc1ccccc1
InChIInChI=1S/C12H12N2O3/c1-2-17-12(16)10(8-13)11(15)14-9-6-4-3-5-7-9/h3-7,10H,2H2,1H3,(H,14,15)
InChIKeyLHPBDXVFSIOXGM-UHFFFAOYSA-N
XLogP1.33
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-cyano-3-oxo-3-phenylpropanoate
CID 3613418
ethyl 3-anilino-3-oxo-2-phenylpropanoate
CID 10062364
ethyl 4-anilino-3-methyl-4-oxobutanoate
CID 10633516
2-cyano-5,5-dimethyl-3-oxo-N-phenylhexanamide
CID 47275627
2-cyano-5-hydroxy-3-oxo-N-phenylhexanamide
CID 54024914
(2S)-2-cyano-3-(5-ethyl-4-methylthiophen-2-yl)-3-oxo-N-phenylpropanamide
CID 98450182
(2R)-2-cyano-3-(3,5-dimethoxyphenyl)-3-oxo-N-phenylpropanamide
CID 98450161
2-amino-2-cyano-N-phenylacetamide
CID 53416420
ethyl 3-anilino-3-cyanopropanoate
CID 66432357
(2S)-2-cyano-3-(4-fluorophenyl)-3-oxo-N-phenylpropanamide
CID 98450143
ethyl 3,3-dianilino-2-cyanoprop-2-enoate
CID 4184805
2-methyl-N-phenylpentanamide
CID 4627801

Frequently Asked Questions

What is the IUPAC name of ethyl 3-anilino-2-cyano-3-oxopropanoate?
The IUPAC name of ethyl 3-anilino-2-cyano-3-oxopropanoate (CID 15707517) is ethyl 3-anilino-2-cyano-3-oxopropanoate.
What is the SMILES notation for ethyl 3-anilino-2-cyano-3-oxopropanoate?
The canonical SMILES for ethyl 3-anilino-2-cyano-3-oxopropanoate is CCOC(=O)C(C#N)C(=O)Nc1ccccc1.
What is the InChIKey of ethyl 3-anilino-2-cyano-3-oxopropanoate?
The InChIKey is LHPBDXVFSIOXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-2-17-12(16)10(8-13)11(15)14-9-6-4-3-5-7-9/h3-7,10H,2H2,1H3,(H,14,15).
What are the key properties of ethyl 3-anilino-2-cyano-3-oxopropanoate?
ethyl 3-anilino-2-cyano-3-oxopropanoate has a molecular weight of 232.24 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-anilino-2-cyano-3-oxopropanoate is sourced from PubChem (CID 15707517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).