(7-iodo-7-bicyclo[4.2.0]octa-1,3,5-trienyl) acetate

C10H9IO2 — CID 140709227

IUPAC(7-iodo-7-bicyclo[4.2.0]octa-1,3,5-trienyl) acetate
SMILESCC(=O)OC1(I)Cc2ccccc21
InChIInChI=1S/C10H9IO2/c1-7(12)13-10(11)6-8-4-2-3-5-9(8)10/h2-5H,6H2,1H3
InChIKeyYLVYWWMDFXSYDN-UHFFFAOYSA-N
MW288.08 g/mol
LogP2.39
Rot. Bonds1

About (7-iodo-7-bicyclo[4.2.0]octa-1,3,5-trienyl) acetate

(7-iodo-7-bicyclo[4.2.0]octa-1,3,5-trienyl) acetate (PubChem CID 140709227) has the molecular formula C10H9IO2 and a molecular weight of 288.08 g/mol. Its IUPAC name is (7-iodo-7-bicyclo[4.2.0]octa-1,3,5-trienyl) acetate.

Molecular Properties

Compound Name(7-iodo-7-bicyclo[4.2.0]octa-1,3,5-trienyl) acetate
PubChem CID140709227
Molecular FormulaC10H9IO2
Molecular Weight288.08 g/mol
Exact Mass287.96
IUPAC Name(7-iodo-7-bicyclo[4.2.0]octa-1,3,5-trienyl) acetate
SMILESCC(=O)OC1(I)Cc2ccccc21
InChIInChI=1S/C10H9IO2/c1-7(12)13-10(11)6-8-4-2-3-5-9(8)10/h2-5H,6H2,1H3
InChIKeyYLVYWWMDFXSYDN-UHFFFAOYSA-N
XLogP2.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.08
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (7-iodo-7-bicyclo[4.2.0]octa-1,3,5-trienyl) acetate?
The IUPAC name of (7-iodo-7-bicyclo[4.2.0]octa-1,3,5-trienyl) acetate (CID 140709227) is (7-iodo-7-bicyclo[4.2.0]octa-1,3,5-trienyl) acetate.
What is the SMILES notation for (7-iodo-7-bicyclo[4.2.0]octa-1,3,5-trienyl) acetate?
The canonical SMILES for (7-iodo-7-bicyclo[4.2.0]octa-1,3,5-trienyl) acetate is CC(=O)OC1(I)Cc2ccccc21.
What is the InChIKey of (7-iodo-7-bicyclo[4.2.0]octa-1,3,5-trienyl) acetate?
The InChIKey is YLVYWWMDFXSYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9IO2/c1-7(12)13-10(11)6-8-4-2-3-5-9(8)10/h2-5H,6H2,1H3.
What are the key properties of (7-iodo-7-bicyclo[4.2.0]octa-1,3,5-trienyl) acetate?
(7-iodo-7-bicyclo[4.2.0]octa-1,3,5-trienyl) acetate has a molecular weight of 288.08 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7-iodo-7-bicyclo[4.2.0]octa-1,3,5-trienyl) acetate is sourced from PubChem (CID 140709227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).