2-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-1-oxaspiro[4.4]nonane

C16H20Br2O2 — CID 102898765

IUPAC2-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-1-oxaspiro[4.4]nonane
SMILESBrCc1cccc(Br)c1OCC1CCC2(CCCC2)O1
InChIInChI=1S/C16H20Br2O2/c17-10-12-4-3-5-14(18)15(12)19-11-13-6-9-16(20-13)7-1-2-8-16/h3-5,13H,1-2,6-11H2
InChIKeyODIIENNSSCITFP-UHFFFAOYSA-N
MW404.14 g/mol
LogP5.21
Rot. Bonds4

About 2-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-1-oxaspiro[4.4]nonane

2-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-1-oxaspiro[4.4]nonane (PubChem CID 102898765) has the molecular formula C16H20Br2O2 and a molecular weight of 404.14 g/mol. Its IUPAC name is 2-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-1-oxaspiro[4.4]nonane.

Molecular Properties

Compound Name2-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-1-oxaspiro[4.4]nonane
PubChem CID102898765
Molecular FormulaC16H20Br2O2
Molecular Weight404.14 g/mol
Exact Mass401.98
IUPAC Name2-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-1-oxaspiro[4.4]nonane
SMILESBrCc1cccc(Br)c1OCC1CCC2(CCCC2)O1
InChIInChI=1S/C16H20Br2O2/c17-10-12-4-3-5-14(18)15(12)19-11-13-6-9-16(20-13)7-1-2-8-16/h3-5,13H,1-2,6-11H2
InChIKeyODIIENNSSCITFP-UHFFFAOYSA-N
XLogP5.21
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.14
LogP ≤ 55.21
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-fluoro-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)phenyl]methanol
CID 102898673
[3-methyl-2-(1-oxaspiro[4.5]decan-2-ylmethoxy)phenyl]methanol
CID 102898668
3,5-dibromo-4-(1-oxaspiro[4.4]nonan-2-ylmethoxy)aniline
CID 102896135
2-[(3-bromophenoxy)methyl]-1-oxaspiro[4.4]nonane
CID 102898159
[3-methoxy-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)phenyl]methanol
CID 102898609
2-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-1-oxaspiro[4.4]nonane
CID 102898787
2-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]-1-oxaspiro[4.4]nonane
CID 102898755
[2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)phenyl]methanol
CID 102898603
2-[[2-bromo-4-(chloromethyl)phenoxy]methyl]-1-oxaspiro[4.4]nonane
CID 102898771
4-[2-bromo-6-(bromomethyl)phenoxy]-1-oxaspiro[5.5]undecane
CID 79900229
N-[(2-bromophenyl)methyl]-1-(1-oxaspiro[4.4]nonan-2-yl)methanamine
CID 102896978
2-[(2-bromo-4-methylphenoxy)methyl]-1-oxaspiro[4.5]decane
CID 102898163

Frequently Asked Questions

What is the IUPAC name of 2-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-1-oxaspiro[4.4]nonane?
The IUPAC name of 2-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-1-oxaspiro[4.4]nonane (CID 102898765) is 2-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-1-oxaspiro[4.4]nonane.
What is the SMILES notation for 2-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-1-oxaspiro[4.4]nonane?
The canonical SMILES for 2-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-1-oxaspiro[4.4]nonane is BrCc1cccc(Br)c1OCC1CCC2(CCCC2)O1.
What is the InChIKey of 2-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-1-oxaspiro[4.4]nonane?
The InChIKey is ODIIENNSSCITFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Br2O2/c17-10-12-4-3-5-14(18)15(12)19-11-13-6-9-16(20-13)7-1-2-8-16/h3-5,13H,1-2,6-11H2.
What are the key properties of 2-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-1-oxaspiro[4.4]nonane?
2-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-1-oxaspiro[4.4]nonane has a molecular weight of 404.14 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-1-oxaspiro[4.4]nonane is sourced from PubChem (CID 102898765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).