(2-iodo-1,3-dioxoisoindol-4-yl) acetate

C10H6INO4 — CID 22119483

IUPAC(2-iodo-1,3-dioxoisoindol-4-yl) acetate
SMILESCC(=O)Oc1cccc2c1C(=O)N(I)C2=O
InChIInChI=1S/C10H6INO4/c1-5(13)16-7-4-2-3-6-8(7)10(15)12(11)9(6)14/h2-4H,1H3
InChIKeyCHZFVOPBEQGWAK-UHFFFAOYSA-N
MW331.07 g/mol
LogP1.56
Rot. Bonds1

About (2-iodo-1,3-dioxoisoindol-4-yl) acetate

(2-iodo-1,3-dioxoisoindol-4-yl) acetate (PubChem CID 22119483) has the molecular formula C10H6INO4 and a molecular weight of 331.07 g/mol. Its IUPAC name is (2-iodo-1,3-dioxoisoindol-4-yl) acetate.

Molecular Properties

Compound Name(2-iodo-1,3-dioxoisoindol-4-yl) acetate
PubChem CID22119483
Molecular FormulaC10H6INO4
Molecular Weight331.07 g/mol
Exact Mass330.93
IUPAC Name(2-iodo-1,3-dioxoisoindol-4-yl) acetate
SMILESCC(=O)Oc1cccc2c1C(=O)N(I)C2=O
InChIInChI=1S/C10H6INO4/c1-5(13)16-7-4-2-3-6-8(7)10(15)12(11)9(6)14/h2-4H,1H3
InChIKeyCHZFVOPBEQGWAK-UHFFFAOYSA-N
XLogP1.56
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.07
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-iodo-1,3-dioxoisoindol-4-yl) acetate?
The IUPAC name of (2-iodo-1,3-dioxoisoindol-4-yl) acetate (CID 22119483) is (2-iodo-1,3-dioxoisoindol-4-yl) acetate.
What is the SMILES notation for (2-iodo-1,3-dioxoisoindol-4-yl) acetate?
The canonical SMILES for (2-iodo-1,3-dioxoisoindol-4-yl) acetate is CC(=O)Oc1cccc2c1C(=O)N(I)C2=O.
What is the InChIKey of (2-iodo-1,3-dioxoisoindol-4-yl) acetate?
The InChIKey is CHZFVOPBEQGWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6INO4/c1-5(13)16-7-4-2-3-6-8(7)10(15)12(11)9(6)14/h2-4H,1H3.
What are the key properties of (2-iodo-1,3-dioxoisoindol-4-yl) acetate?
(2-iodo-1,3-dioxoisoindol-4-yl) acetate has a molecular weight of 331.07 g/mol, XLogP of 1.56, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-iodo-1,3-dioxoisoindol-4-yl) acetate is sourced from PubChem (CID 22119483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).