1-(4-bromo-3-methylphenoxy)spiro[3.4]octan-3-one

C15H17BrO2 — CID 83134532

IUPAC1-(4-bromo-3-methylphenoxy)spiro[3.4]octan-3-one
SMILESCc1cc(OC2CC(=O)C23CCCC3)ccc1Br
InChIInChI=1S/C15H17BrO2/c1-10-8-11(4-5-12(10)16)18-14-9-13(17)15(14)6-2-3-7-15/h4-5,8,14H,2-3,6-7,9H2,1H3
InChIKeyHBAUQOISJSMZEA-UHFFFAOYSA-N
MW309.20 g/mol
LogP4.04
Rot. Bonds2

About 1-(4-bromo-3-methylphenoxy)spiro[3.4]octan-3-one

1-(4-bromo-3-methylphenoxy)spiro[3.4]octan-3-one (PubChem CID 83134532) has the molecular formula C15H17BrO2 and a molecular weight of 309.20 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenoxy)spiro[3.4]octan-3-one.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenoxy)spiro[3.4]octan-3-one
PubChem CID83134532
Molecular FormulaC15H17BrO2
Molecular Weight309.20 g/mol
Exact Mass308.04
IUPAC Name1-(4-bromo-3-methylphenoxy)spiro[3.4]octan-3-one
SMILESCc1cc(OC2CC(=O)C23CCCC3)ccc1Br
InChIInChI=1S/C15H17BrO2/c1-10-8-11(4-5-12(10)16)18-14-9-13(17)15(14)6-2-3-7-15/h4-5,8,14H,2-3,6-7,9H2,1H3
InChIKeyHBAUQOISJSMZEA-UHFFFAOYSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.20
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromo-3-fluorophenoxy)spiro[3.5]nonan-3-one
CID 66368502
1-(3-methyl-4-propan-2-ylphenoxy)spiro[3.4]octan-3-one
CID 66369238
1-(3-methyl-4-propan-2-ylphenoxy)spiro[3.5]nonan-3-one
CID 66366370
3-bromo-1-(4-bromo-3-methylphenoxy)spiro[3.4]octane
CID 83135169
1-(4-ethoxyphenoxy)spiro[3.4]octan-3-one
CID 66367605
1-phenoxyspiro[3.5]nonan-3-one
CID 66368840
1-(4-ethylphenoxy)spiro[3.6]decan-3-one
CID 66368427
1-(2,5-dimethylphenoxy)spiro[3.5]nonan-3-one
CID 66369239
1-(3-fluoro-4-nitrophenoxy)spiro[3.5]nonan-3-one
CID 66367673
1-[3-(methoxymethyl)phenoxy]spiro[3.5]nonan-3-one
CID 66369109
1-(2-bromo-6-methoxyphenoxy)spiro[3.5]nonan-3-one
CID 83134773
1-(4-bromo-2,5-dichlorophenoxy)spiro[3.4]octan-3-one
CID 107662241

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenoxy)spiro[3.4]octan-3-one?
The IUPAC name of 1-(4-bromo-3-methylphenoxy)spiro[3.4]octan-3-one (CID 83134532) is 1-(4-bromo-3-methylphenoxy)spiro[3.4]octan-3-one.
What is the SMILES notation for 1-(4-bromo-3-methylphenoxy)spiro[3.4]octan-3-one?
The canonical SMILES for 1-(4-bromo-3-methylphenoxy)spiro[3.4]octan-3-one is Cc1cc(OC2CC(=O)C23CCCC3)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylphenoxy)spiro[3.4]octan-3-one?
The InChIKey is HBAUQOISJSMZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrO2/c1-10-8-11(4-5-12(10)16)18-14-9-13(17)15(14)6-2-3-7-15/h4-5,8,14H,2-3,6-7,9H2,1H3.
What are the key properties of 1-(4-bromo-3-methylphenoxy)spiro[3.4]octan-3-one?
1-(4-bromo-3-methylphenoxy)spiro[3.4]octan-3-one has a molecular weight of 309.20 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenoxy)spiro[3.4]octan-3-one is sourced from PubChem (CID 83134532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).