(2-iodo-6-oxo-3-bicyclo[3.2.0]heptanyl) acetate

C9H11IO3 — CID 12501286

IUPAC(2-iodo-6-oxo-3-bicyclo[3.2.0]heptanyl) acetate
SMILESCC(=O)OC1CC2C(=O)CC2C1I
InChIInChI=1S/C9H11IO3/c1-4(11)13-8-3-5-6(9(8)10)2-7(5)12/h5-6,8-9H,2-3H2,1H3
InChIKeyAZWDVCSQTAHEEJ-UHFFFAOYSA-N
MW294.09 g/mol
LogP1.33
Rot. Bonds1

About (2-iodo-6-oxo-3-bicyclo[3.2.0]heptanyl) acetate

(2-iodo-6-oxo-3-bicyclo[3.2.0]heptanyl) acetate (PubChem CID 12501286) has the molecular formula C9H11IO3 and a molecular weight of 294.09 g/mol. Its IUPAC name is (2-iodo-6-oxo-3-bicyclo[3.2.0]heptanyl) acetate.

Molecular Properties

Compound Name(2-iodo-6-oxo-3-bicyclo[3.2.0]heptanyl) acetate
PubChem CID12501286
Molecular FormulaC9H11IO3
Molecular Weight294.09 g/mol
Exact Mass293.98
IUPAC Name(2-iodo-6-oxo-3-bicyclo[3.2.0]heptanyl) acetate
SMILESCC(=O)OC1CC2C(=O)CC2C1I
InChIInChI=1S/C9H11IO3/c1-4(11)13-8-3-5-6(9(8)10)2-7(5)12/h5-6,8-9H,2-3H2,1H3
InChIKeyAZWDVCSQTAHEEJ-UHFFFAOYSA-N
XLogP1.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.09
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-iodo-6-oxo-3-bicyclo[3.2.0]heptanyl) acetate?
The IUPAC name of (2-iodo-6-oxo-3-bicyclo[3.2.0]heptanyl) acetate (CID 12501286) is (2-iodo-6-oxo-3-bicyclo[3.2.0]heptanyl) acetate.
What is the SMILES notation for (2-iodo-6-oxo-3-bicyclo[3.2.0]heptanyl) acetate?
The canonical SMILES for (2-iodo-6-oxo-3-bicyclo[3.2.0]heptanyl) acetate is CC(=O)OC1CC2C(=O)CC2C1I.
What is the InChIKey of (2-iodo-6-oxo-3-bicyclo[3.2.0]heptanyl) acetate?
The InChIKey is AZWDVCSQTAHEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11IO3/c1-4(11)13-8-3-5-6(9(8)10)2-7(5)12/h5-6,8-9H,2-3H2,1H3.
What are the key properties of (2-iodo-6-oxo-3-bicyclo[3.2.0]heptanyl) acetate?
(2-iodo-6-oxo-3-bicyclo[3.2.0]heptanyl) acetate has a molecular weight of 294.09 g/mol, XLogP of 1.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-iodo-6-oxo-3-bicyclo[3.2.0]heptanyl) acetate is sourced from PubChem (CID 12501286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).