2-[(5-bromo-2-methylphenoxy)methyl]-1-oxaspiro[4.4]nonane

C16H21BrO2 — CID 107284220

IUPAC2-[(5-bromo-2-methylphenoxy)methyl]-1-oxaspiro[4.4]nonane
SMILESCc1ccc(Br)cc1OCC1CCC2(CCCC2)O1
InChIInChI=1S/C16H21BrO2/c1-12-4-5-13(17)10-15(12)18-11-14-6-9-16(19-14)7-2-3-8-16/h4-5,10,14H,2-3,6-9,11H2,1H3
InChIKeyWLPLBQDSQMAJNL-UHFFFAOYSA-N
MW325.25 g/mol
LogP4.63
Rot. Bonds3

About 2-[(5-bromo-2-methylphenoxy)methyl]-1-oxaspiro[4.4]nonane

2-[(5-bromo-2-methylphenoxy)methyl]-1-oxaspiro[4.4]nonane (PubChem CID 107284220) has the molecular formula C16H21BrO2 and a molecular weight of 325.25 g/mol. Its IUPAC name is 2-[(5-bromo-2-methylphenoxy)methyl]-1-oxaspiro[4.4]nonane.

Molecular Properties

Compound Name2-[(5-bromo-2-methylphenoxy)methyl]-1-oxaspiro[4.4]nonane
PubChem CID107284220
Molecular FormulaC16H21BrO2
Molecular Weight325.25 g/mol
Exact Mass324.07
IUPAC Name2-[(5-bromo-2-methylphenoxy)methyl]-1-oxaspiro[4.4]nonane
SMILESCc1ccc(Br)cc1OCC1CCC2(CCCC2)O1
InChIInChI=1S/C16H21BrO2/c1-12-4-5-13(17)10-15(12)18-11-14-6-9-16(19-14)7-2-3-8-16/h4-5,10,14H,2-3,6-9,11H2,1H3
InChIKeyWLPLBQDSQMAJNL-UHFFFAOYSA-N
XLogP4.63
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzonitrile
CID 102898035
5-bromo-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid
CID 102898225
5-bromo-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzaldehyde
CID 102898194
2-[(2-bromo-4-methylphenoxy)methyl]-1-oxaspiro[4.5]decane
CID 102898163
2-[(3-bromophenoxy)methyl]-1-oxaspiro[4.4]nonane
CID 102898159
2-[(4-fluoro-2-methylphenoxy)methyl]-1-oxaspiro[4.4]nonane
CID 102901535
3-methyl-4-(1-oxaspiro[4.5]decan-2-ylmethoxy)aniline
CID 102896191
(1S)-1-[3-methyl-4-(1-oxaspiro[4.4]nonan-2-ylmethoxy)phenyl]ethanol
CID 102898677
2-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]-1-oxaspiro[4.4]nonane
CID 102898755
5-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid
CID 102896216
5-methoxy-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)aniline
CID 102896116
4-methoxy-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)aniline
CID 102896203

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-methylphenoxy)methyl]-1-oxaspiro[4.4]nonane?
The IUPAC name of 2-[(5-bromo-2-methylphenoxy)methyl]-1-oxaspiro[4.4]nonane (CID 107284220) is 2-[(5-bromo-2-methylphenoxy)methyl]-1-oxaspiro[4.4]nonane.
What is the SMILES notation for 2-[(5-bromo-2-methylphenoxy)methyl]-1-oxaspiro[4.4]nonane?
The canonical SMILES for 2-[(5-bromo-2-methylphenoxy)methyl]-1-oxaspiro[4.4]nonane is Cc1ccc(Br)cc1OCC1CCC2(CCCC2)O1.
What is the InChIKey of 2-[(5-bromo-2-methylphenoxy)methyl]-1-oxaspiro[4.4]nonane?
The InChIKey is WLPLBQDSQMAJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrO2/c1-12-4-5-13(17)10-15(12)18-11-14-6-9-16(19-14)7-2-3-8-16/h4-5,10,14H,2-3,6-9,11H2,1H3.
What are the key properties of 2-[(5-bromo-2-methylphenoxy)methyl]-1-oxaspiro[4.4]nonane?
2-[(5-bromo-2-methylphenoxy)methyl]-1-oxaspiro[4.4]nonane has a molecular weight of 325.25 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-methylphenoxy)methyl]-1-oxaspiro[4.4]nonane is sourced from PubChem (CID 107284220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).