7a-iodo-3aH-2-benzofuran-1,3-dione

C8H5IO3 — CID 87870743

IUPAC7a-iodo-3aH-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)C2(I)C=CC=CC12
InChIInChI=1S/C8H5IO3/c9-8-4-2-1-3-5(8)6(10)12-7(8)11/h1-5H
InChIKeyAUURHXLNBQAQNH-UHFFFAOYSA-N
MW276.03 g/mol
LogP0.99
Rot. Bonds

About 7a-iodo-3aH-2-benzofuran-1,3-dione

7a-iodo-3aH-2-benzofuran-1,3-dione (PubChem CID 87870743) has the molecular formula C8H5IO3 and a molecular weight of 276.03 g/mol. Its IUPAC name is 7a-iodo-3aH-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name7a-iodo-3aH-2-benzofuran-1,3-dione
PubChem CID87870743
Molecular FormulaC8H5IO3
Molecular Weight276.03 g/mol
Exact Mass275.93
IUPAC Name7a-iodo-3aH-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)C2(I)C=CC=CC12
InChIInChI=1S/C8H5IO3/c9-8-4-2-1-3-5(8)6(10)12-7(8)11/h1-5H
InChIKeyAUURHXLNBQAQNH-UHFFFAOYSA-N
XLogP0.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.03
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7a-iodo-3aH-2-benzofuran-1,3-dione?
The IUPAC name of 7a-iodo-3aH-2-benzofuran-1,3-dione (CID 87870743) is 7a-iodo-3aH-2-benzofuran-1,3-dione.
What is the SMILES notation for 7a-iodo-3aH-2-benzofuran-1,3-dione?
The canonical SMILES for 7a-iodo-3aH-2-benzofuran-1,3-dione is O=C1OC(=O)C2(I)C=CC=CC12.
What is the InChIKey of 7a-iodo-3aH-2-benzofuran-1,3-dione?
The InChIKey is AUURHXLNBQAQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5IO3/c9-8-4-2-1-3-5(8)6(10)12-7(8)11/h1-5H.
What are the key properties of 7a-iodo-3aH-2-benzofuran-1,3-dione?
7a-iodo-3aH-2-benzofuran-1,3-dione has a molecular weight of 276.03 g/mol, XLogP of 0.99, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-iodo-3aH-2-benzofuran-1,3-dione is sourced from PubChem (CID 87870743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).