[2-(4-cyanoanilino)-2-oxoethyl] benzoate

C16H12N2O3 — CID 2517291

IUPAC[2-(4-cyanoanilino)-2-oxoethyl] benzoate
SMILESN#Cc1ccc(NC(=O)COC(=O)c2ccccc2)cc1
InChIInChI=1S/C16H12N2O3/c17-10-12-6-8-14(9-7-12)18-15(19)11-21-16(20)13-4-2-1-3-5-13/h1-9H,11H2,(H,18,19)
InChIKeyCDXKAPGUHIEFIM-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.35
Rot. Bonds4

About [2-(4-cyanoanilino)-2-oxoethyl] benzoate

[2-(4-cyanoanilino)-2-oxoethyl] benzoate (PubChem CID 2517291) has the molecular formula C16H12N2O3 and a molecular weight of 280.28 g/mol. Its IUPAC name is [2-(4-cyanoanilino)-2-oxoethyl] benzoate.

Molecular Properties

Compound Name[2-(4-cyanoanilino)-2-oxoethyl] benzoate
PubChem CID2517291
Molecular FormulaC16H12N2O3
Molecular Weight280.28 g/mol
Exact Mass280.08
IUPAC Name[2-(4-cyanoanilino)-2-oxoethyl] benzoate
SMILESN#Cc1ccc(NC(=O)COC(=O)c2ccccc2)cc1
InChIInChI=1S/C16H12N2O3/c17-10-12-6-8-14(9-7-12)18-15(19)11-21-16(20)13-4-2-1-3-5-13/h1-9H,11H2,(H,18,19)
InChIKeyCDXKAPGUHIEFIM-UHFFFAOYSA-N
XLogP2.35
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(4-cyanoanilino)-2-oxoethyl] benzoate with MolForge

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

Launch Full Analysis

Related Compounds

[2-(4-cyanoanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2548822
[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 4-cyanobenzoate
CID 7717087
[2-(4-iodoanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2592615
[2-(4-methylanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2592589
[2-(4-cyanoanilino)-2-oxoethyl] 2-iodobenzoate
CID 3671763
(2-benzamido-2-oxoethyl) 4-[(2-cyanoacetyl)amino]benzoate
CID 7808266
[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 4-cyanobenzoate
CID 46638259
[2-(4-methylanilino)-2-oxoethyl] 3-cyanobenzoate
CID 2626209
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-cyanobenzoate
CID 2334927
[2-(4-cyanoanilino)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 8536736
[2-(4-cyanoanilino)-2-oxoethyl] 3-phenoxypropanoate
CID 2399979
ethyl 4-[2-(4-cyanoanilino)-2-oxoethoxy]benzoate
CID 34569577

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] benzoate?
The IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] benzoate (CID 2517291) is [2-(4-cyanoanilino)-2-oxoethyl] benzoate.
What is the SMILES notation for [2-(4-cyanoanilino)-2-oxoethyl] benzoate?
The canonical SMILES for [2-(4-cyanoanilino)-2-oxoethyl] benzoate is N#Cc1ccc(NC(=O)COC(=O)c2ccccc2)cc1.
What is the InChIKey of [2-(4-cyanoanilino)-2-oxoethyl] benzoate?
The InChIKey is CDXKAPGUHIEFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3/c17-10-12-6-8-14(9-7-12)18-15(19)11-21-16(20)13-4-2-1-3-5-13/h1-9H,11H2,(H,18,19).
What are the key properties of [2-(4-cyanoanilino)-2-oxoethyl] benzoate?
[2-(4-cyanoanilino)-2-oxoethyl] benzoate has a molecular weight of 280.28 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyanoanilino)-2-oxoethyl] benzoate is sourced from PubChem (CID 2517291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).