[2-(4-iodoanilino)-2-oxoethyl] 4-cyanobenzoate

C16H11IN2O3 — CID 2592615

IUPAC[2-(4-iodoanilino)-2-oxoethyl] 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)OCC(=O)Nc2ccc(I)cc2)cc1
InChIInChI=1S/C16H11IN2O3/c17-13-5-7-14(8-6-13)19-15(20)10-22-16(21)12-3-1-11(9-18)2-4-12/h1-8H,10H2,(H,19,20)
InChIKeyQPPZBTHCTKAPRU-UHFFFAOYSA-N
MW406.18 g/mol
LogP2.96
Rot. Bonds4

About [2-(4-iodoanilino)-2-oxoethyl] 4-cyanobenzoate

[2-(4-iodoanilino)-2-oxoethyl] 4-cyanobenzoate (PubChem CID 2592615) has the molecular formula C16H11IN2O3 and a molecular weight of 406.18 g/mol. Its IUPAC name is [2-(4-iodoanilino)-2-oxoethyl] 4-cyanobenzoate.

Molecular Properties

Compound Name[2-(4-iodoanilino)-2-oxoethyl] 4-cyanobenzoate
PubChem CID2592615
Molecular FormulaC16H11IN2O3
Molecular Weight406.18 g/mol
Exact Mass405.98
IUPAC Name[2-(4-iodoanilino)-2-oxoethyl] 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)OCC(=O)Nc2ccc(I)cc2)cc1
InChIInChI=1S/C16H11IN2O3/c17-13-5-7-14(8-6-13)19-15(20)10-22-16(21)12-3-1-11(9-18)2-4-12/h1-8H,10H2,(H,19,20)
InChIKeyQPPZBTHCTKAPRU-UHFFFAOYSA-N
XLogP2.96
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.18
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-cyanoanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2548822
[2-(4-methylanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2592589
[2-(4-cyanoanilino)-2-oxoethyl] benzoate
CID 2517291
[2-(4-acetamidoanilino)-2-oxoethyl] 4-iodobenzoate
CID 2505523
(2-anilino-2-oxoethyl) 4-iodobenzoate
CID 2505448
N-(4-cyanophenyl)-N'-(4-iodophenyl)propanediamide
CID 138582542
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-cyanobenzoate
CID 2334927
[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 4-cyanobenzoate
CID 7717087
[2-(4-cyanoanilino)-2-oxoethyl] 2-iodobenzoate
CID 3671763
ethyl 4-[2-(4-cyanoanilino)-2-oxoethoxy]benzoate
CID 34569577
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-cyanobenzoate
CID 4139679
[2-(4-cyanoanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580342

Frequently Asked Questions

What is the IUPAC name of [2-(4-iodoanilino)-2-oxoethyl] 4-cyanobenzoate?
The IUPAC name of [2-(4-iodoanilino)-2-oxoethyl] 4-cyanobenzoate (CID 2592615) is [2-(4-iodoanilino)-2-oxoethyl] 4-cyanobenzoate.
What is the SMILES notation for [2-(4-iodoanilino)-2-oxoethyl] 4-cyanobenzoate?
The canonical SMILES for [2-(4-iodoanilino)-2-oxoethyl] 4-cyanobenzoate is N#Cc1ccc(C(=O)OCC(=O)Nc2ccc(I)cc2)cc1.
What is the InChIKey of [2-(4-iodoanilino)-2-oxoethyl] 4-cyanobenzoate?
The InChIKey is QPPZBTHCTKAPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11IN2O3/c17-13-5-7-14(8-6-13)19-15(20)10-22-16(21)12-3-1-11(9-18)2-4-12/h1-8H,10H2,(H,19,20).
What are the key properties of [2-(4-iodoanilino)-2-oxoethyl] 4-cyanobenzoate?
[2-(4-iodoanilino)-2-oxoethyl] 4-cyanobenzoate has a molecular weight of 406.18 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-iodoanilino)-2-oxoethyl] 4-cyanobenzoate is sourced from PubChem (CID 2592615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).