[2-(4-iodoanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate

C14H10BrIN2O3 — CID 3255943

IUPAC[2-(4-iodoanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
SMILESO=C(COC(=O)c1cncc(Br)c1)Nc1ccc(I)cc1
InChIInChI=1S/C14H10BrIN2O3/c15-10-5-9(6-17-7-10)14(20)21-8-13(19)18-12-3-1-11(16)2-4-12/h1-7H,8H2,(H,18,19)
InChIKeyLFPSVBDARQNENA-UHFFFAOYSA-N
MW461.05 g/mol
LogP3.24
Rot. Bonds4

About [2-(4-iodoanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate

[2-(4-iodoanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate (PubChem CID 3255943) has the molecular formula C14H10BrIN2O3 and a molecular weight of 461.05 g/mol. Its IUPAC name is [2-(4-iodoanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-iodoanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
PubChem CID3255943
Molecular FormulaC14H10BrIN2O3
Molecular Weight461.05 g/mol
Exact Mass459.89
IUPAC Name[2-(4-iodoanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
SMILESO=C(COC(=O)c1cncc(Br)c1)Nc1ccc(I)cc1
InChIInChI=1S/C14H10BrIN2O3/c15-10-5-9(6-17-7-10)14(20)21-8-13(19)18-12-3-1-11(16)2-4-12/h1-7H,8H2,(H,18,19)
InChIKeyLFPSVBDARQNENA-UHFFFAOYSA-N
XLogP3.24
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.05
LogP ≤ 53.24
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-(diethylsulfamoyl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2346813
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 4801727
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 5-bromopyridine-3-carboxylate
CID 2605916
[2-oxo-2-(3-phenoxyanilino)ethyl] 5-bromopyridine-3-carboxylate
CID 16523043
[2-(2,6-dimethylanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2606025
[2-(4-acetamidoanilino)-2-oxoethyl] 4-iodobenzoate
CID 2505523
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 7993163
[2-(ethoxycarbonylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2629648
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 3502658
[2-(2-ethoxyanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2616323
[2-(cyclopropylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2365821
(2-anilino-2-oxoethyl) 4-iodobenzoate
CID 2505448

Frequently Asked Questions

What is the IUPAC name of [2-(4-iodoanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The IUPAC name of [2-(4-iodoanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate (CID 3255943) is [2-(4-iodoanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate.
What is the SMILES notation for [2-(4-iodoanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The canonical SMILES for [2-(4-iodoanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate is O=C(COC(=O)c1cncc(Br)c1)Nc1ccc(I)cc1.
What is the InChIKey of [2-(4-iodoanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The InChIKey is LFPSVBDARQNENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrIN2O3/c15-10-5-9(6-17-7-10)14(20)21-8-13(19)18-12-3-1-11(16)2-4-12/h1-7H,8H2,(H,18,19).
What are the key properties of [2-(4-iodoanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate?
[2-(4-iodoanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate has a molecular weight of 461.05 g/mol, XLogP of 3.24, 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] 5-bromopyridine-3-carboxylate is sourced from PubChem (CID 3255943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).