7-bromo-1,4-dioxaspiro[4.4]non-8-ene

C7H9BrO2 — CID 15565549

IUPAC7-bromo-1,4-dioxaspiro[4.4]non-8-ene
SMILESBrC1C=CC2(C1)OCCO2
InChIInChI=1S/C7H9BrO2/c8-6-1-2-7(5-6)9-3-4-10-7/h1-2,6H,3-5H2
InChIKeyKJYIGMMQZIKVNE-UHFFFAOYSA-N
MW205.05 g/mol
LogP1.45
Rot. Bonds

About 7-bromo-1,4-dioxaspiro[4.4]non-8-ene

7-bromo-1,4-dioxaspiro[4.4]non-8-ene (PubChem CID 15565549) has the molecular formula C7H9BrO2 and a molecular weight of 205.05 g/mol. Its IUPAC name is 7-bromo-1,4-dioxaspiro[4.4]non-8-ene.

Molecular Properties

Compound Name7-bromo-1,4-dioxaspiro[4.4]non-8-ene
PubChem CID15565549
Molecular FormulaC7H9BrO2
Molecular Weight205.05 g/mol
Exact Mass203.98
IUPAC Name7-bromo-1,4-dioxaspiro[4.4]non-8-ene
SMILESBrC1C=CC2(C1)OCCO2
InChIInChI=1S/C7H9BrO2/c8-6-1-2-7(5-6)9-3-4-10-7/h1-2,6H,3-5H2
InChIKeyKJYIGMMQZIKVNE-UHFFFAOYSA-N
XLogP1.45
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.05
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-1,4-dioxaspiro[4.4]non-8-ene?
The IUPAC name of 7-bromo-1,4-dioxaspiro[4.4]non-8-ene (CID 15565549) is 7-bromo-1,4-dioxaspiro[4.4]non-8-ene.
What is the SMILES notation for 7-bromo-1,4-dioxaspiro[4.4]non-8-ene?
The canonical SMILES for 7-bromo-1,4-dioxaspiro[4.4]non-8-ene is BrC1C=CC2(C1)OCCO2.
What is the InChIKey of 7-bromo-1,4-dioxaspiro[4.4]non-8-ene?
The InChIKey is KJYIGMMQZIKVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrO2/c8-6-1-2-7(5-6)9-3-4-10-7/h1-2,6H,3-5H2.
What are the key properties of 7-bromo-1,4-dioxaspiro[4.4]non-8-ene?
7-bromo-1,4-dioxaspiro[4.4]non-8-ene has a molecular weight of 205.05 g/mol, XLogP of 1.45, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1,4-dioxaspiro[4.4]non-8-ene is sourced from PubChem (CID 15565549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).