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

C11H11N3O3 — CID 12715740

IUPACethyl 2-(3-amino-2-cyanoanilino)-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1cccc(N)c1C#N
InChIInChI=1S/C11H11N3O3/c1-2-17-11(16)10(15)14-9-5-3-4-8(13)7(9)6-12/h3-5H,2,13H2,1H3,(H,14,15)
InChIKeyCEBZIUFTQFPWKA-UHFFFAOYSA-N
MW233.23 g/mol
LogP0.64
Rot. Bonds2

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

ethyl 2-(3-amino-2-cyanoanilino)-2-oxoacetate (PubChem CID 12715740) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is ethyl 2-(3-amino-2-cyanoanilino)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(3-amino-2-cyanoanilino)-2-oxoacetate
PubChem CID12715740
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Nameethyl 2-(3-amino-2-cyanoanilino)-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1cccc(N)c1C#N
InChIInChI=1S/C11H11N3O3/c1-2-17-11(16)10(15)14-9-5-3-4-8(13)7(9)6-12/h3-5H,2,13H2,1H3,(H,14,15)
InChIKeyCEBZIUFTQFPWKA-UHFFFAOYSA-N
XLogP0.64
TPSA105.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-amino-2-cyanoanilino)-2-oxoacetate?
The IUPAC name of ethyl 2-(3-amino-2-cyanoanilino)-2-oxoacetate (CID 12715740) is ethyl 2-(3-amino-2-cyanoanilino)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(3-amino-2-cyanoanilino)-2-oxoacetate?
The canonical SMILES for ethyl 2-(3-amino-2-cyanoanilino)-2-oxoacetate is CCOC(=O)C(=O)Nc1cccc(N)c1C#N.
What is the InChIKey of ethyl 2-(3-amino-2-cyanoanilino)-2-oxoacetate?
The InChIKey is CEBZIUFTQFPWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3/c1-2-17-11(16)10(15)14-9-5-3-4-8(13)7(9)6-12/h3-5H,2,13H2,1H3,(H,14,15).
What are the key properties of ethyl 2-(3-amino-2-cyanoanilino)-2-oxoacetate?
ethyl 2-(3-amino-2-cyanoanilino)-2-oxoacetate has a molecular weight of 233.23 g/mol, XLogP of 0.64, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-amino-2-cyanoanilino)-2-oxoacetate is sourced from PubChem (CID 12715740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).