[2-(acetylcarbamoyl)-6-prop-2-ynylphenyl] hypoiodite

C12H10INO3 — CID 174311035

IUPAC[2-(acetylcarbamoyl)-6-prop-2-ynylphenyl] hypoiodite
SMILESC#CCc1cccc(C(=O)NC(C)=O)c1OI
InChIInChI=1S/C12H10INO3/c1-3-5-9-6-4-7-10(11(9)17-13)12(16)14-8(2)15/h1,4,6-7H,5H2,2H3,(H,14,15,16)
InChIKeyRXJNCPIEALNUAT-UHFFFAOYSA-N
MW343.12 g/mol
LogP1.87
Rot. Bonds3

About [2-(acetylcarbamoyl)-6-prop-2-ynylphenyl] hypoiodite

[2-(acetylcarbamoyl)-6-prop-2-ynylphenyl] hypoiodite (PubChem CID 174311035) has the molecular formula C12H10INO3 and a molecular weight of 343.12 g/mol. Its IUPAC name is [2-(acetylcarbamoyl)-6-prop-2-ynylphenyl] hypoiodite.

Molecular Properties

Compound Name[2-(acetylcarbamoyl)-6-prop-2-ynylphenyl] hypoiodite
PubChem CID174311035
Molecular FormulaC12H10INO3
Molecular Weight343.12 g/mol
Exact Mass342.97
IUPAC Name[2-(acetylcarbamoyl)-6-prop-2-ynylphenyl] hypoiodite
SMILESC#CCc1cccc(C(=O)NC(C)=O)c1OI
InChIInChI=1S/C12H10INO3/c1-3-5-9-6-4-7-10(11(9)17-13)12(16)14-8(2)15/h1,4,6-7H,5H2,2H3,(H,14,15,16)
InChIKeyRXJNCPIEALNUAT-UHFFFAOYSA-N
XLogP1.87
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.12
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(acetylcarbamoyl)-6-prop-2-ynylphenyl] hypoiodite?
The IUPAC name of [2-(acetylcarbamoyl)-6-prop-2-ynylphenyl] hypoiodite (CID 174311035) is [2-(acetylcarbamoyl)-6-prop-2-ynylphenyl] hypoiodite.
What is the SMILES notation for [2-(acetylcarbamoyl)-6-prop-2-ynylphenyl] hypoiodite?
The canonical SMILES for [2-(acetylcarbamoyl)-6-prop-2-ynylphenyl] hypoiodite is C#CCc1cccc(C(=O)NC(C)=O)c1OI.
What is the InChIKey of [2-(acetylcarbamoyl)-6-prop-2-ynylphenyl] hypoiodite?
The InChIKey is RXJNCPIEALNUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10INO3/c1-3-5-9-6-4-7-10(11(9)17-13)12(16)14-8(2)15/h1,4,6-7H,5H2,2H3,(H,14,15,16).
What are the key properties of [2-(acetylcarbamoyl)-6-prop-2-ynylphenyl] hypoiodite?
[2-(acetylcarbamoyl)-6-prop-2-ynylphenyl] hypoiodite has a molecular weight of 343.12 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(acetylcarbamoyl)-6-prop-2-ynylphenyl] hypoiodite is sourced from PubChem (CID 174311035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).