2,8-diiodo-1,2,3,4,4a,9b-hexahydrodibenzofuran

C12H12I2O — CID 146532092

IUPAC2,8-diiodo-1,2,3,4,4a,9b-hexahydrodibenzofuran
SMILESIc1ccc2c(c1)C1CC(I)CCC1O2
InChIInChI=1S/C12H12I2O/c13-7-1-3-11-9(5-7)10-6-8(14)2-4-12(10)15-11/h1,3,5,8,10,12H,2,4,6H2
InChIKeyAZDYUZNCKZHRBP-UHFFFAOYSA-N
MW426.04 g/mol
LogP4.12
Rot. Bonds

About 2,8-diiodo-1,2,3,4,4a,9b-hexahydrodibenzofuran

2,8-diiodo-1,2,3,4,4a,9b-hexahydrodibenzofuran (PubChem CID 146532092) has the molecular formula C12H12I2O and a molecular weight of 426.04 g/mol. Its IUPAC name is 2,8-diiodo-1,2,3,4,4a,9b-hexahydrodibenzofuran.

Molecular Properties

Compound Name2,8-diiodo-1,2,3,4,4a,9b-hexahydrodibenzofuran
PubChem CID146532092
Molecular FormulaC12H12I2O
Molecular Weight426.04 g/mol
Exact Mass425.90
IUPAC Name2,8-diiodo-1,2,3,4,4a,9b-hexahydrodibenzofuran
SMILESIc1ccc2c(c1)C1CC(I)CCC1O2
InChIInChI=1S/C12H12I2O/c13-7-1-3-11-9(5-7)10-6-8(14)2-4-12(10)15-11/h1,3,5,8,10,12H,2,4,6H2
InChIKeyAZDYUZNCKZHRBP-UHFFFAOYSA-N
XLogP4.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.04
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,8-diiodo-1,2,3,4,4a,9b-hexahydrodibenzofuran?
The IUPAC name of 2,8-diiodo-1,2,3,4,4a,9b-hexahydrodibenzofuran (CID 146532092) is 2,8-diiodo-1,2,3,4,4a,9b-hexahydrodibenzofuran.
What is the SMILES notation for 2,8-diiodo-1,2,3,4,4a,9b-hexahydrodibenzofuran?
The canonical SMILES for 2,8-diiodo-1,2,3,4,4a,9b-hexahydrodibenzofuran is Ic1ccc2c(c1)C1CC(I)CCC1O2.
What is the InChIKey of 2,8-diiodo-1,2,3,4,4a,9b-hexahydrodibenzofuran?
The InChIKey is AZDYUZNCKZHRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12I2O/c13-7-1-3-11-9(5-7)10-6-8(14)2-4-12(10)15-11/h1,3,5,8,10,12H,2,4,6H2.
What are the key properties of 2,8-diiodo-1,2,3,4,4a,9b-hexahydrodibenzofuran?
2,8-diiodo-1,2,3,4,4a,9b-hexahydrodibenzofuran has a molecular weight of 426.04 g/mol, XLogP of 4.12, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-diiodo-1,2,3,4,4a,9b-hexahydrodibenzofuran is sourced from PubChem (CID 146532092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).