11-bromo-1,5-dioxaspiro[5.5]undeca-7,10-dien-9-one

C9H9BrO3 — CID 11736697

IUPAC11-bromo-1,5-dioxaspiro[5.5]undeca-7,10-dien-9-one
SMILESO=C1C=CC2(OCCCO2)C(Br)=C1
InChIInChI=1S/C9H9BrO3/c10-8-6-7(11)2-3-9(8)12-4-1-5-13-9/h2-3,6H,1,4-5H2
InChIKeyXDXBXDGYZXNMDB-UHFFFAOYSA-N
MW245.07 g/mol
LogP1.54
Rot. Bonds

About 11-bromo-1,5-dioxaspiro[5.5]undeca-7,10-dien-9-one

11-bromo-1,5-dioxaspiro[5.5]undeca-7,10-dien-9-one (PubChem CID 11736697) has the molecular formula C9H9BrO3 and a molecular weight of 245.07 g/mol. Its IUPAC name is 11-bromo-1,5-dioxaspiro[5.5]undeca-7,10-dien-9-one.

Molecular Properties

Compound Name11-bromo-1,5-dioxaspiro[5.5]undeca-7,10-dien-9-one
PubChem CID11736697
Molecular FormulaC9H9BrO3
Molecular Weight245.07 g/mol
Exact Mass243.97
IUPAC Name11-bromo-1,5-dioxaspiro[5.5]undeca-7,10-dien-9-one
SMILESO=C1C=CC2(OCCCO2)C(Br)=C1
InChIInChI=1S/C9H9BrO3/c10-8-6-7(11)2-3-9(8)12-4-1-5-13-9/h2-3,6H,1,4-5H2
InChIKeyXDXBXDGYZXNMDB-UHFFFAOYSA-N
XLogP1.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.07
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 11-bromo-1,5-dioxaspiro[5.5]undeca-7,10-dien-9-one?
The IUPAC name of 11-bromo-1,5-dioxaspiro[5.5]undeca-7,10-dien-9-one (CID 11736697) is 11-bromo-1,5-dioxaspiro[5.5]undeca-7,10-dien-9-one.
What is the SMILES notation for 11-bromo-1,5-dioxaspiro[5.5]undeca-7,10-dien-9-one?
The canonical SMILES for 11-bromo-1,5-dioxaspiro[5.5]undeca-7,10-dien-9-one is O=C1C=CC2(OCCCO2)C(Br)=C1.
What is the InChIKey of 11-bromo-1,5-dioxaspiro[5.5]undeca-7,10-dien-9-one?
The InChIKey is XDXBXDGYZXNMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO3/c10-8-6-7(11)2-3-9(8)12-4-1-5-13-9/h2-3,6H,1,4-5H2.
What are the key properties of 11-bromo-1,5-dioxaspiro[5.5]undeca-7,10-dien-9-one?
11-bromo-1,5-dioxaspiro[5.5]undeca-7,10-dien-9-one has a molecular weight of 245.07 g/mol, XLogP of 1.54, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-bromo-1,5-dioxaspiro[5.5]undeca-7,10-dien-9-one is sourced from PubChem (CID 11736697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).