2-[[2-bromo-4-(chloromethyl)phenoxy]methyl]-1-oxaspiro[4.4]nonane

C16H20BrClO2 — CID 102898771

IUPAC2-[[2-bromo-4-(chloromethyl)phenoxy]methyl]-1-oxaspiro[4.4]nonane
SMILESClCc1ccc(OCC2CCC3(CCCC3)O2)c(Br)c1
InChIInChI=1S/C16H20BrClO2/c17-14-9-12(10-18)3-4-15(14)19-11-13-5-8-16(20-13)6-1-2-7-16/h3-4,9,13H,1-2,5-8,10-11H2
InChIKeyNVWBSKQGTVXKRR-UHFFFAOYSA-N
MW359.69 g/mol
LogP5.06
Rot. Bonds4

About 2-[[2-bromo-4-(chloromethyl)phenoxy]methyl]-1-oxaspiro[4.4]nonane

2-[[2-bromo-4-(chloromethyl)phenoxy]methyl]-1-oxaspiro[4.4]nonane (PubChem CID 102898771) has the molecular formula C16H20BrClO2 and a molecular weight of 359.69 g/mol. Its IUPAC name is 2-[[2-bromo-4-(chloromethyl)phenoxy]methyl]-1-oxaspiro[4.4]nonane.

Molecular Properties

Compound Name2-[[2-bromo-4-(chloromethyl)phenoxy]methyl]-1-oxaspiro[4.4]nonane
PubChem CID102898771
Molecular FormulaC16H20BrClO2
Molecular Weight359.69 g/mol
Exact Mass358.03
IUPAC Name2-[[2-bromo-4-(chloromethyl)phenoxy]methyl]-1-oxaspiro[4.4]nonane
SMILESClCc1ccc(OCC2CCC3(CCCC3)O2)c(Br)c1
InChIInChI=1S/C16H20BrClO2/c17-14-9-12(10-18)3-4-15(14)19-11-13-5-8-16(20-13)6-1-2-7-16/h3-4,9,13H,1-2,5-8,10-11H2
InChIKeyNVWBSKQGTVXKRR-UHFFFAOYSA-N
XLogP5.06
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.69
LogP ≤ 55.06
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

2-[[2-chloro-4-(chloromethyl)phenoxy]methyl]-1-oxaspiro[4.4]nonane
CID 102898767
2-[(2-bromo-4-methylphenoxy)methyl]-1-oxaspiro[4.5]decane
CID 102898163
3-bromo-4-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid
CID 102898227
2-[[5-(bromomethyl)-2-methoxyphenoxy]methyl]-1-oxaspiro[4.4]nonane
CID 102898749
3-chloro-4-(1-oxaspiro[4.5]decan-2-ylmethoxy)aniline
CID 102896125
2-[(5-bromo-2-methylphenoxy)methyl]-1-oxaspiro[4.4]nonane
CID 107284220
5-bromo-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzonitrile
CID 102898035
3,5-dibromo-4-(1-oxaspiro[4.4]nonan-2-ylmethoxy)aniline
CID 102896135
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-(bromomethyl)-4-methoxyphenoxy]methyl]-1-oxaspiro[4.4]nonane
CID 102898755
5-chloro-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid
CID 102896214

Frequently Asked Questions

What is the IUPAC name of 2-[[2-bromo-4-(chloromethyl)phenoxy]methyl]-1-oxaspiro[4.4]nonane?
The IUPAC name of 2-[[2-bromo-4-(chloromethyl)phenoxy]methyl]-1-oxaspiro[4.4]nonane (CID 102898771) is 2-[[2-bromo-4-(chloromethyl)phenoxy]methyl]-1-oxaspiro[4.4]nonane.
What is the SMILES notation for 2-[[2-bromo-4-(chloromethyl)phenoxy]methyl]-1-oxaspiro[4.4]nonane?
The canonical SMILES for 2-[[2-bromo-4-(chloromethyl)phenoxy]methyl]-1-oxaspiro[4.4]nonane is ClCc1ccc(OCC2CCC3(CCCC3)O2)c(Br)c1.
What is the InChIKey of 2-[[2-bromo-4-(chloromethyl)phenoxy]methyl]-1-oxaspiro[4.4]nonane?
The InChIKey is NVWBSKQGTVXKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrClO2/c17-14-9-12(10-18)3-4-15(14)19-11-13-5-8-16(20-13)6-1-2-7-16/h3-4,9,13H,1-2,5-8,10-11H2.
What are the key properties of 2-[[2-bromo-4-(chloromethyl)phenoxy]methyl]-1-oxaspiro[4.4]nonane?
2-[[2-bromo-4-(chloromethyl)phenoxy]methyl]-1-oxaspiro[4.4]nonane has a molecular weight of 359.69 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-bromo-4-(chloromethyl)phenoxy]methyl]-1-oxaspiro[4.4]nonane is sourced from PubChem (CID 102898771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).