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

C16H11ClN2O3 — CID 2517138

IUPAC[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] benzoate
SMILESN#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccccc1
InChIInChI=1S/C16H11ClN2O3/c17-13-7-6-12(9-18)14(8-13)19-15(20)10-22-16(21)11-4-2-1-3-5-11/h1-8H,10H2,(H,19,20)
InChIKeyDGUASAPTNSVOKJ-UHFFFAOYSA-N
MW314.73 g/mol
LogP3.01
Rot. Bonds4

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

[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] benzoate (PubChem CID 2517138) has the molecular formula C16H11ClN2O3 and a molecular weight of 314.73 g/mol. Its IUPAC name is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] benzoate.

Molecular Properties

Compound Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] benzoate
PubChem CID2517138
Molecular FormulaC16H11ClN2O3
Molecular Weight314.73 g/mol
Exact Mass314.05
IUPAC Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] benzoate
SMILESN#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccccc1
InChIInChI=1S/C16H11ClN2O3/c17-13-7-6-12(9-18)14(8-13)19-15(20)10-22-16(21)11-4-2-1-3-5-11/h1-8H,10H2,(H,19,20)
InChIKeyDGUASAPTNSVOKJ-UHFFFAOYSA-N
XLogP3.01
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.73
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-phenylbenzoate
CID 4858479
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-formylbenzoate
CID 2504530
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670497
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 2391818
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-phenylpropanoate
CID 4801753
[2-(2-cyanoanilino)-2-oxoethyl] 3,5-dichlorobenzoate
CID 2351055
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 7764075
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010525
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 4854513
[2-(2-cyanoanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8619878
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 4802550
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 7826005

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] benzoate?
The IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] benzoate (CID 2517138) is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] benzoate.
What is the SMILES notation for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] benzoate?
The canonical SMILES for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] benzoate is N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccccc1.
What is the InChIKey of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] benzoate?
The InChIKey is DGUASAPTNSVOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O3/c17-13-7-6-12(9-18)14(8-13)19-15(20)10-22-16(21)11-4-2-1-3-5-11/h1-8H,10H2,(H,19,20).
What are the key properties of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] benzoate?
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] benzoate has a molecular weight of 314.73 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] benzoate is sourced from PubChem (CID 2517138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).