4-iodo-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione

C8H7IO3 — CID 150351814

IUPAC4-iodo-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)C2C(I)CC=CC12
InChIInChI=1S/C8H7IO3/c9-5-3-1-2-4-6(5)8(11)12-7(4)10/h1-2,4-6H,3H2
InChIKeyGTWWKRRYVLISGL-UHFFFAOYSA-N
MW278.05 g/mol
LogP1.07
Rot. Bonds

About 4-iodo-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione

4-iodo-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione (PubChem CID 150351814) has the molecular formula C8H7IO3 and a molecular weight of 278.05 g/mol. Its IUPAC name is 4-iodo-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name4-iodo-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
PubChem CID150351814
Molecular FormulaC8H7IO3
Molecular Weight278.05 g/mol
Exact Mass277.94
IUPAC Name4-iodo-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)C2C(I)CC=CC12
InChIInChI=1S/C8H7IO3/c9-5-3-1-2-4-6(5)8(11)12-7(4)10/h1-2,4-6H,3H2
InChIKeyGTWWKRRYVLISGL-UHFFFAOYSA-N
XLogP1.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.05
LogP ≤ 51.07
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-iodo-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aR,4R,7aS)-4-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
CID 98047488
4-sulfanyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
CID 154161272
(3aR,6aS)-6,6a-dihydro-3aH-cyclopenta[c]furan-1,3-dione
CID 102109216
4-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;5-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
CID 160717620
(9Z)-4-oxatricyclo[5.4.2.02,6]trideca-9,12-diene-3,5-dione
CID 87612264
(3aS,4S,7aR)-4-methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
CID 11321163
(1R,2S,6S)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 135037907
4-ethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
CID 54179901
(4R,4aR,11bS)-4-iodo-3,4,4a,11b-tetrahydro-[1,3]benzodioxolo[5,6-c]chromen-6-one
CID 102469070
(1R,2R,6R,7S)-4-oxatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione
CID 98554356
(1S,2R,6S,7S,8R,10S)-4-oxatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124604678
(1R,2R,6S,7R,8S,10R)-4-oxatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99726446

Frequently Asked Questions

What is the IUPAC name of 4-iodo-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione?
The IUPAC name of 4-iodo-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione (CID 150351814) is 4-iodo-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione.
What is the SMILES notation for 4-iodo-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione?
The canonical SMILES for 4-iodo-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione is O=C1OC(=O)C2C(I)CC=CC12.
What is the InChIKey of 4-iodo-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione?
The InChIKey is GTWWKRRYVLISGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7IO3/c9-5-3-1-2-4-6(5)8(11)12-7(4)10/h1-2,4-6H,3H2.
What are the key properties of 4-iodo-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione?
4-iodo-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione has a molecular weight of 278.05 g/mol, XLogP of 1.07, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione is sourced from PubChem (CID 150351814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).