[2-(4-iodoanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

C13H12INO5 — CID 2353411

IUPAC[2-(4-iodoanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESO=C(COC(=O)C1=COCCO1)Nc1ccc(I)cc1
InChIInChI=1S/C13H12INO5/c14-9-1-3-10(4-2-9)15-12(16)8-20-13(17)11-7-18-5-6-19-11/h1-4,7H,5-6,8H2,(H,15,16)
InChIKeyPCENIZHCNKECDI-UHFFFAOYSA-N
MW389.15 g/mol
LogP1.66
Rot. Bonds4

About [2-(4-iodoanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

[2-(4-iodoanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 2353411) has the molecular formula C13H12INO5 and a molecular weight of 389.15 g/mol. Its IUPAC name is [2-(4-iodoanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[2-(4-iodoanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID2353411
Molecular FormulaC13H12INO5
Molecular Weight389.15 g/mol
Exact Mass388.98
IUPAC Name[2-(4-iodoanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESO=C(COC(=O)C1=COCCO1)Nc1ccc(I)cc1
InChIInChI=1S/C13H12INO5/c14-9-1-3-10(4-2-9)15-12(16)8-20-13(17)11-7-18-5-6-19-11/h1-4,7H,5-6,8H2,(H,15,16)
InChIKeyPCENIZHCNKECDI-UHFFFAOYSA-N
XLogP1.66
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.15
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,4-Difluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2584018
N6-phenyl-4-methyl-2-oxo-2H-pyran-6-carboxamide
CID 2739567
N-(3,4-difluorophenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 18170542
Acetoxyacetanilide
CID 247117
(2-Anilino-2-oxoethyl) 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2488438
[2-(2-Butan-2-ylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 4384517
[2-(2,4-Dibromoanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2359506
[2-(3-fluoroanilino)-2-oxoethyl] (E)-but-2-enoate
CID 2407821
[2-(N-ethylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2456517
2-Oxo-N-phenyl-2H-pyran-6-carboxamide
CID 2739561
2,3-Dihydro-1,4-dioxin-5-carboxylic acid [2-(4-cyanoanilino)-2-oxoethyl] ester
CID 2353609
[2-(2,6-Difluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 8763367

Frequently Asked Questions

What is the IUPAC name of [2-(4-iodoanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [2-(4-iodoanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 2353411) is [2-(4-iodoanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [2-(4-iodoanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [2-(4-iodoanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is O=C(COC(=O)C1=COCCO1)Nc1ccc(I)cc1.
What is the InChIKey of [2-(4-iodoanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is PCENIZHCNKECDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12INO5/c14-9-1-3-10(4-2-9)15-12(16)8-20-13(17)11-7-18-5-6-19-11/h1-4,7H,5-6,8H2,(H,15,16).
What are the key properties of [2-(4-iodoanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[2-(4-iodoanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 389.15 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-iodoanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 2353411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).