3-(2-bromoethyl)-2-oxaspiro[4.5]decan-1-one

C11H17BrO2 — CID 142436847

IUPAC3-(2-bromoethyl)-2-oxaspiro[4.5]decan-1-one
SMILESO=C1OC(CCBr)CC12CCCCC2
InChIInChI=1S/C11H17BrO2/c12-7-4-9-8-11(10(13)14-9)5-2-1-3-6-11/h9H,1-8H2
InChIKeyUYCRDQMKUCYOCN-UHFFFAOYSA-N
MW261.16 g/mol
LogP3.04
Rot. Bonds2

About 3-(2-bromoethyl)-2-oxaspiro[4.5]decan-1-one

3-(2-bromoethyl)-2-oxaspiro[4.5]decan-1-one (PubChem CID 142436847) has the molecular formula C11H17BrO2 and a molecular weight of 261.16 g/mol. Its IUPAC name is 3-(2-bromoethyl)-2-oxaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name3-(2-bromoethyl)-2-oxaspiro[4.5]decan-1-one
PubChem CID142436847
Molecular FormulaC11H17BrO2
Molecular Weight261.16 g/mol
Exact Mass260.04
IUPAC Name3-(2-bromoethyl)-2-oxaspiro[4.5]decan-1-one
SMILESO=C1OC(CCBr)CC12CCCCC2
InChIInChI=1S/C11H17BrO2/c12-7-4-9-8-11(10(13)14-9)5-2-1-3-6-11/h9H,1-8H2
InChIKeyUYCRDQMKUCYOCN-UHFFFAOYSA-N
XLogP3.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.16
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(bromomethyl)-2-oxaspiro[4.5]decan-1-one
CID 59051963
(7R)-7-(aminomethyl)-6-oxaspiro[3.4]octan-5-one
CID 98010107
(3S)-3-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one
CID 140837559
(3R)-3-[2-(2-pyridin-4-yl-2,6-diazaspiro[3.3]heptan-6-yl)ethyl]-2-oxaspiro[4.5]decan-1-one
CID 135338368
(4-oxo-5-oxaspiro[2.4]heptan-6-yl)methanesulfonamide
CID 130625620
(3R)-3-[2-[2-(2,6-dimethyl-4-pyridinyl)-2,6-diazaspiro[3.3]heptan-6-yl]ethyl]-2-oxaspiro[4.5]decan-1-one
CID 146315321
3-[2-[2-(naphthalen-1-ylamino)ethylamino]ethyl]-2-oxaspiro[4.4]nonan-1-one
CID 155306403
5-[4-[2-(1-oxo-2-oxaspiro[4.5]decan-3-yl)ethyl]piperazin-1-yl]-1,3-dihydrobenzimidazol-2-one
CID 118947113
(3S)-3-[2-[4-(2-pyrrol-1-ylphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one
CID 140837591
(3S)-3-[2-(4-naphthalen-1-ylpiperazin-1-yl)ethyl]-2-oxaspiro[4.4]nonan-1-one
CID 140837613
3-[2-[4-(1H-inden-5-yl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one
CID 135298878
3-[2-[2-(2-methyl-4-pyridinyl)-2,6-diazaspiro[3.3]heptan-6-yl]ethyl]-2-oxaspiro[4.5]decan-1-one
CID 142436857

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoethyl)-2-oxaspiro[4.5]decan-1-one?
The IUPAC name of 3-(2-bromoethyl)-2-oxaspiro[4.5]decan-1-one (CID 142436847) is 3-(2-bromoethyl)-2-oxaspiro[4.5]decan-1-one.
What is the SMILES notation for 3-(2-bromoethyl)-2-oxaspiro[4.5]decan-1-one?
The canonical SMILES for 3-(2-bromoethyl)-2-oxaspiro[4.5]decan-1-one is O=C1OC(CCBr)CC12CCCCC2.
What is the InChIKey of 3-(2-bromoethyl)-2-oxaspiro[4.5]decan-1-one?
The InChIKey is UYCRDQMKUCYOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrO2/c12-7-4-9-8-11(10(13)14-9)5-2-1-3-6-11/h9H,1-8H2.
What are the key properties of 3-(2-bromoethyl)-2-oxaspiro[4.5]decan-1-one?
3-(2-bromoethyl)-2-oxaspiro[4.5]decan-1-one has a molecular weight of 261.16 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethyl)-2-oxaspiro[4.5]decan-1-one is sourced from PubChem (CID 142436847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).