ethyl 2-(3-chloro-2-cyanoanilino)-2-oxoacetate

C11H9ClN2O3 — CID 12715755

IUPACethyl 2-(3-chloro-2-cyanoanilino)-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1cccc(Cl)c1C#N
InChIInChI=1S/C11H9ClN2O3/c1-2-17-11(16)10(15)14-9-5-3-4-8(12)7(9)6-13/h3-5H,2H2,1H3,(H,14,15)
InChIKeyXZXACSQVABYHCA-UHFFFAOYSA-N
MW252.66 g/mol
LogP1.71
Rot. Bonds2

About ethyl 2-(3-chloro-2-cyanoanilino)-2-oxoacetate

ethyl 2-(3-chloro-2-cyanoanilino)-2-oxoacetate (PubChem CID 12715755) has the molecular formula C11H9ClN2O3 and a molecular weight of 252.66 g/mol. Its IUPAC name is ethyl 2-(3-chloro-2-cyanoanilino)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(3-chloro-2-cyanoanilino)-2-oxoacetate
PubChem CID12715755
Molecular FormulaC11H9ClN2O3
Molecular Weight252.66 g/mol
Exact Mass252.03
IUPAC Nameethyl 2-(3-chloro-2-cyanoanilino)-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1cccc(Cl)c1C#N
InChIInChI=1S/C11H9ClN2O3/c1-2-17-11(16)10(15)14-9-5-3-4-8(12)7(9)6-13/h3-5H,2H2,1H3,(H,14,15)
InChIKeyXZXACSQVABYHCA-UHFFFAOYSA-N
XLogP1.71
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.66
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-(3-chloro-2-cyanoanilino)-2-oxoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chloro-2-cyanoanilino)-2-oxoacetate?
The IUPAC name of ethyl 2-(3-chloro-2-cyanoanilino)-2-oxoacetate (CID 12715755) is ethyl 2-(3-chloro-2-cyanoanilino)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(3-chloro-2-cyanoanilino)-2-oxoacetate?
The canonical SMILES for ethyl 2-(3-chloro-2-cyanoanilino)-2-oxoacetate is CCOC(=O)C(=O)Nc1cccc(Cl)c1C#N.
What is the InChIKey of ethyl 2-(3-chloro-2-cyanoanilino)-2-oxoacetate?
The InChIKey is XZXACSQVABYHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O3/c1-2-17-11(16)10(15)14-9-5-3-4-8(12)7(9)6-13/h3-5H,2H2,1H3,(H,14,15).
What are the key properties of ethyl 2-(3-chloro-2-cyanoanilino)-2-oxoacetate?
ethyl 2-(3-chloro-2-cyanoanilino)-2-oxoacetate has a molecular weight of 252.66 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chloro-2-cyanoanilino)-2-oxoacetate is sourced from PubChem (CID 12715755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).