(5-iodo-1-benzofuran-3-yl) acetate

C10H7IO3 — CID 13013050

IUPAC(5-iodo-1-benzofuran-3-yl) acetate
SMILESCC(=O)Oc1coc2ccc(I)cc12
InChIInChI=1S/C10H7IO3/c1-6(12)14-10-5-13-9-3-2-7(11)4-8(9)10/h2-5H,1H3
InChIKeyAPHMTZHXMGULRE-UHFFFAOYSA-N
MW302.07 g/mol
LogP2.96
Rot. Bonds1

About (5-iodo-1-benzofuran-3-yl) acetate

(5-iodo-1-benzofuran-3-yl) acetate (PubChem CID 13013050) has the molecular formula C10H7IO3 and a molecular weight of 302.07 g/mol. Its IUPAC name is (5-iodo-1-benzofuran-3-yl) acetate.

Molecular Properties

Compound Name(5-iodo-1-benzofuran-3-yl) acetate
PubChem CID13013050
Molecular FormulaC10H7IO3
Molecular Weight302.07 g/mol
Exact Mass301.94
IUPAC Name(5-iodo-1-benzofuran-3-yl) acetate
SMILESCC(=O)Oc1coc2ccc(I)cc12
InChIInChI=1S/C10H7IO3/c1-6(12)14-10-5-13-9-3-2-7(11)4-8(9)10/h2-5H,1H3
InChIKeyAPHMTZHXMGULRE-UHFFFAOYSA-N
XLogP2.96
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.07
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-iodo-1-benzofuran-3-yl) acetate?
The IUPAC name of (5-iodo-1-benzofuran-3-yl) acetate (CID 13013050) is (5-iodo-1-benzofuran-3-yl) acetate.
What is the SMILES notation for (5-iodo-1-benzofuran-3-yl) acetate?
The canonical SMILES for (5-iodo-1-benzofuran-3-yl) acetate is CC(=O)Oc1coc2ccc(I)cc12.
What is the InChIKey of (5-iodo-1-benzofuran-3-yl) acetate?
The InChIKey is APHMTZHXMGULRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7IO3/c1-6(12)14-10-5-13-9-3-2-7(11)4-8(9)10/h2-5H,1H3.
What are the key properties of (5-iodo-1-benzofuran-3-yl) acetate?
(5-iodo-1-benzofuran-3-yl) acetate has a molecular weight of 302.07 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-iodo-1-benzofuran-3-yl) acetate is sourced from PubChem (CID 13013050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).