[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate

C13H13ClN2O4 — CID 2564022

IUPAC[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate
SMILESCCOCC(=O)OCC(=O)Nc1cc(Cl)ccc1C#N
InChIInChI=1S/C13H13ClN2O4/c1-2-19-8-13(18)20-7-12(17)16-11-5-10(14)4-3-9(11)6-15/h3-5H,2,7-8H2,1H3,(H,16,17)
InChIKeyIYYHKICOCVQGQN-UHFFFAOYSA-N
MW296.71 g/mol
LogP1.73
Rot. Bonds6

About [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate

[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate (PubChem CID 2564022) has the molecular formula C13H13ClN2O4 and a molecular weight of 296.71 g/mol. Its IUPAC name is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate.

Molecular Properties

Compound Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate
PubChem CID2564022
Molecular FormulaC13H13ClN2O4
Molecular Weight296.71 g/mol
Exact Mass296.06
IUPAC Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate
SMILESCCOCC(=O)OCC(=O)Nc1cc(Cl)ccc1C#N
InChIInChI=1S/C13H13ClN2O4/c1-2-19-8-13(18)20-7-12(17)16-11-5-10(14)4-3-9(11)6-15/h3-5H,2,7-8H2,1H3,(H,16,17)
InChIKeyIYYHKICOCVQGQN-UHFFFAOYSA-N
XLogP1.73
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(2-ethoxyphenoxy)acetate
CID 9272250
[2-(2-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate
CID 2564011
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate
CID 8014507
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
CID 8918767
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] cyclopropanecarboxylate
CID 2352785
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-phenylpropanoate
CID 4801753
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] benzoate
CID 2517138
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate
CID 7903866
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
CID 7829250
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 7885309
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7788661
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670497

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate?
The IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate (CID 2564022) is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate.
What is the SMILES notation for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate?
The canonical SMILES for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate is CCOCC(=O)OCC(=O)Nc1cc(Cl)ccc1C#N.
What is the InChIKey of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate?
The InChIKey is IYYHKICOCVQGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O4/c1-2-19-8-13(18)20-7-12(17)16-11-5-10(14)4-3-9(11)6-15/h3-5H,2,7-8H2,1H3,(H,16,17).
What are the key properties of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate?
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate has a molecular weight of 296.71 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate is sourced from PubChem (CID 2564022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).