1-(2-bromo-4-methoxyphenoxy)-3-chlorospiro[3.5]nonane

C16H20BrClO2 — CID 104708695

IUPAC1-(2-bromo-4-methoxyphenoxy)-3-chlorospiro[3.5]nonane
SMILESCOc1ccc(OC2CC(Cl)C23CCCCC3)c(Br)c1
InChIInChI=1S/C16H20BrClO2/c1-19-11-5-6-13(12(17)9-11)20-15-10-14(18)16(15)7-3-2-4-8-16/h5-6,9,14-15H,2-4,7-8,10H2,1H3
InChIKeyNNDXYVPKWAPVLE-UHFFFAOYSA-N
MW359.69 g/mol
LogP5.17
Rot. Bonds3

About 1-(2-bromo-4-methoxyphenoxy)-3-chlorospiro[3.5]nonane

1-(2-bromo-4-methoxyphenoxy)-3-chlorospiro[3.5]nonane (PubChem CID 104708695) has the molecular formula C16H20BrClO2 and a molecular weight of 359.69 g/mol. Its IUPAC name is 1-(2-bromo-4-methoxyphenoxy)-3-chlorospiro[3.5]nonane.

Molecular Properties

Compound Name1-(2-bromo-4-methoxyphenoxy)-3-chlorospiro[3.5]nonane
PubChem CID104708695
Molecular FormulaC16H20BrClO2
Molecular Weight359.69 g/mol
Exact Mass358.03
IUPAC Name1-(2-bromo-4-methoxyphenoxy)-3-chlorospiro[3.5]nonane
SMILESCOc1ccc(OC2CC(Cl)C23CCCCC3)c(Br)c1
InChIInChI=1S/C16H20BrClO2/c1-19-11-5-6-13(12(17)9-11)20-15-10-14(18)16(15)7-3-2-4-8-16/h5-6,9,14-15H,2-4,7-8,10H2,1H3
InChIKeyNNDXYVPKWAPVLE-UHFFFAOYSA-N
XLogP5.17
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.69
LogP ≤ 55.17
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-(2-bromo-4-methoxyphenoxy)spiro[3.5]nonan-1-amine
CID 104708728
3-chloro-1-(2,4-dibromophenoxy)spiro[3.5]nonane
CID 66346019
3-chloro-1-(4-methoxyphenoxy)spiro[3.5]nonane
CID 66346319
3-chloro-1-(4-methoxyphenoxy)spiro[3.4]octane
CID 66343590
1-(4-bromo-2-methylphenoxy)-3-chlorospiro[3.6]decane
CID 66345790
1-(5-bromo-2-chlorophenoxy)-3-chlorospiro[3.6]decane
CID 66345592
3-(2-bromo-4-methylphenoxy)spiro[3.6]decan-1-ol
CID 66367535
1-(4-tert-butylphenoxy)-3-chlorospiro[3.5]nonane
CID 66345050
3-chloro-1-[(4-methoxyphenyl)methoxy]spiro[3.5]nonane
CID 66344469
3-chloro-1-(5-fluoro-2-methylphenoxy)spiro[3.4]octane
CID 102988661
3-chloro-1-(2-chloro-4-fluorophenoxy)spiro[3.6]decane
CID 66345162
3-chloro-1-(4-iodophenoxy)spiro[3.5]nonane
CID 66343866

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methoxyphenoxy)-3-chlorospiro[3.5]nonane?
The IUPAC name of 1-(2-bromo-4-methoxyphenoxy)-3-chlorospiro[3.5]nonane (CID 104708695) is 1-(2-bromo-4-methoxyphenoxy)-3-chlorospiro[3.5]nonane.
What is the SMILES notation for 1-(2-bromo-4-methoxyphenoxy)-3-chlorospiro[3.5]nonane?
The canonical SMILES for 1-(2-bromo-4-methoxyphenoxy)-3-chlorospiro[3.5]nonane is COc1ccc(OC2CC(Cl)C23CCCCC3)c(Br)c1.
What is the InChIKey of 1-(2-bromo-4-methoxyphenoxy)-3-chlorospiro[3.5]nonane?
The InChIKey is NNDXYVPKWAPVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrClO2/c1-19-11-5-6-13(12(17)9-11)20-15-10-14(18)16(15)7-3-2-4-8-16/h5-6,9,14-15H,2-4,7-8,10H2,1H3.
What are the key properties of 1-(2-bromo-4-methoxyphenoxy)-3-chlorospiro[3.5]nonane?
1-(2-bromo-4-methoxyphenoxy)-3-chlorospiro[3.5]nonane has a molecular weight of 359.69 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-methoxyphenoxy)-3-chlorospiro[3.5]nonane is sourced from PubChem (CID 104708695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).