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

C16H11IN2O3 — CID 3671763

IUPAC[2-(4-cyanoanilino)-2-oxoethyl] 2-iodobenzoate
SMILESN#Cc1ccc(NC(=O)COC(=O)c2ccccc2I)cc1
InChIInChI=1S/C16H11IN2O3/c17-14-4-2-1-3-13(14)16(21)22-10-15(20)19-12-7-5-11(9-18)6-8-12/h1-8H,10H2,(H,19,20)
InChIKeyCEEFFHUORAESLG-UHFFFAOYSA-N
MW406.18 g/mol
LogP2.96
Rot. Bonds4

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

[2-(4-cyanoanilino)-2-oxoethyl] 2-iodobenzoate (PubChem CID 3671763) has the molecular formula C16H11IN2O3 and a molecular weight of 406.18 g/mol. Its IUPAC name is [2-(4-cyanoanilino)-2-oxoethyl] 2-iodobenzoate.

Molecular Properties

Compound Name[2-(4-cyanoanilino)-2-oxoethyl] 2-iodobenzoate
PubChem CID3671763
Molecular FormulaC16H11IN2O3
Molecular Weight406.18 g/mol
Exact Mass405.98
IUPAC Name[2-(4-cyanoanilino)-2-oxoethyl] 2-iodobenzoate
SMILESN#Cc1ccc(NC(=O)COC(=O)c2ccccc2I)cc1
InChIInChI=1S/C16H11IN2O3/c17-14-4-2-1-3-13(14)16(21)22-10-15(20)19-12-7-5-11(9-18)6-8-12/h1-8H,10H2,(H,19,20)
InChIKeyCEEFFHUORAESLG-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] benzoate
CID 2517291
[2-(4-cyanoanilino)-2-oxoethyl] 2,3-dimethylbenzoate
CID 2572483
[2-(4-iodoanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2592615
[2-(4-cyanoanilino)-2-oxoethyl] 4-methoxynaphthalene-1-carboxylate
CID 8596149
[2-(4-fluoroanilino)-2-oxoethyl] 4-cyano-2-fluorobenzoate
CID 126208095
[2-(4-cyanoanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2548822
[2-(4-cyanoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864602
[2-(4-methylanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2592589
[2-(4-cyanoanilino)-2-oxoethyl] propanoate
CID 7851425
[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 4-cyanobenzoate
CID 7717087
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-iodobenzoate
CID 2509700
[2-(4-cyanoanilino)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 7805297

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 2-iodobenzoate?
The IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 2-iodobenzoate (CID 3671763) is [2-(4-cyanoanilino)-2-oxoethyl] 2-iodobenzoate.
What is the SMILES notation for [2-(4-cyanoanilino)-2-oxoethyl] 2-iodobenzoate?
The canonical SMILES for [2-(4-cyanoanilino)-2-oxoethyl] 2-iodobenzoate is N#Cc1ccc(NC(=O)COC(=O)c2ccccc2I)cc1.
What is the InChIKey of [2-(4-cyanoanilino)-2-oxoethyl] 2-iodobenzoate?
The InChIKey is CEEFFHUORAESLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11IN2O3/c17-14-4-2-1-3-13(14)16(21)22-10-15(20)19-12-7-5-11(9-18)6-8-12/h1-8H,10H2,(H,19,20).
What are the key properties of [2-(4-cyanoanilino)-2-oxoethyl] 2-iodobenzoate?
[2-(4-cyanoanilino)-2-oxoethyl] 2-iodobenzoate 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-cyanoanilino)-2-oxoethyl] 2-iodobenzoate is sourced from PubChem (CID 3671763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).