2-benzofuran-1,3-dione;ethane;molecular iodine

C10H10I2O3 — CID 160781594

IUPAC2-benzofuran-1,3-dione;ethane;molecular iodine
SMILESCC.II.O=C1OC(=O)c2ccccc21
InChIInChI=1S/C8H4O3.C2H6.I2/c9-7-5-3-1-2-4-6(5)8(10)11-7;2*1-2/h1-4H;1-2H3;
InChIKeySAQQIHNMPBXJSM-UHFFFAOYSA-N
MW432.00 g/mol
LogP3.79
Rot. Bonds

About 2-benzofuran-1,3-dione;ethane;molecular iodine

2-benzofuran-1,3-dione;ethane;molecular iodine (PubChem CID 160781594) has the molecular formula C10H10I2O3 and a molecular weight of 432.00 g/mol. Its IUPAC name is 2-benzofuran-1,3-dione;ethane;molecular iodine.

Molecular Properties

Compound Name2-benzofuran-1,3-dione;ethane;molecular iodine
PubChem CID160781594
Molecular FormulaC10H10I2O3
Molecular Weight432.00 g/mol
Exact Mass431.87
IUPAC Name2-benzofuran-1,3-dione;ethane;molecular iodine
SMILESCC.II.O=C1OC(=O)c2ccccc21
InChIInChI=1S/C8H4O3.C2H6.I2/c9-7-5-3-1-2-4-6(5)8(10)11-7;2*1-2/h1-4H;1-2H3;
InChIKeySAQQIHNMPBXJSM-UHFFFAOYSA-N
XLogP3.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.00
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(2-benzofuran-1,3-dione);ethane
CID 143680396
2-benzofuran-1,3-dione
CID 123741998
2-benzofuran-1,3-dione
CID 163894732
2-benzofuran-1,3-dione;ethane;propane
CID 91608967
benzene;2-benzofuran-1,3-dione;ethane;propane
CID 158385205
2-benzofuran-1,3-dione;ethane;methane;propane
CID 159420512
benzene;bis(2-benzofuran-1,3-dione);propane
CID 157076955
2-benzofuran-1,3-dione;ethane;3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
CID 167655999
azane;2-benzofuran-1,3-dione;butane
CID 173276940
CID 87935990
CID 87935990
2-benzofuran-1,3-dione;urea
CID 87353578
bis(2-benzofuran-1,3-dione);ethoxyethane
CID 87972928

Frequently Asked Questions

What is the IUPAC name of 2-benzofuran-1,3-dione;ethane;molecular iodine?
The IUPAC name of 2-benzofuran-1,3-dione;ethane;molecular iodine (CID 160781594) is 2-benzofuran-1,3-dione;ethane;molecular iodine.
What is the SMILES notation for 2-benzofuran-1,3-dione;ethane;molecular iodine?
The canonical SMILES for 2-benzofuran-1,3-dione;ethane;molecular iodine is CC.II.O=C1OC(=O)c2ccccc21.
What is the InChIKey of 2-benzofuran-1,3-dione;ethane;molecular iodine?
The InChIKey is SAQQIHNMPBXJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4O3.C2H6.I2/c9-7-5-3-1-2-4-6(5)8(10)11-7;2*1-2/h1-4H;1-2H3;.
What are the key properties of 2-benzofuran-1,3-dione;ethane;molecular iodine?
2-benzofuran-1,3-dione;ethane;molecular iodine has a molecular weight of 432.00 g/mol, XLogP of 3.79, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzofuran-1,3-dione;ethane;molecular iodine is sourced from PubChem (CID 160781594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).