1-(2-bromo-6-methoxyphenoxy)spiro[3.5]nonan-3-one

C16H19BrO3 — CID 83134773

IUPAC1-(2-bromo-6-methoxyphenoxy)spiro[3.5]nonan-3-one
SMILESCOc1cccc(Br)c1OC1CC(=O)C12CCCCC2
InChIInChI=1S/C16H19BrO3/c1-19-12-7-5-6-11(17)15(12)20-14-10-13(18)16(14)8-3-2-4-9-16/h5-7,14H,2-4,8-10H2,1H3
InChIKeyWSNQVNRVFSAXKM-UHFFFAOYSA-N
MW339.23 g/mol
LogP4.13
Rot. Bonds3

About 1-(2-bromo-6-methoxyphenoxy)spiro[3.5]nonan-3-one

1-(2-bromo-6-methoxyphenoxy)spiro[3.5]nonan-3-one (PubChem CID 83134773) has the molecular formula C16H19BrO3 and a molecular weight of 339.23 g/mol. Its IUPAC name is 1-(2-bromo-6-methoxyphenoxy)spiro[3.5]nonan-3-one.

Molecular Properties

Compound Name1-(2-bromo-6-methoxyphenoxy)spiro[3.5]nonan-3-one
PubChem CID83134773
Molecular FormulaC16H19BrO3
Molecular Weight339.23 g/mol
Exact Mass338.05
IUPAC Name1-(2-bromo-6-methoxyphenoxy)spiro[3.5]nonan-3-one
SMILESCOc1cccc(Br)c1OC1CC(=O)C12CCCCC2
InChIInChI=1S/C16H19BrO3/c1-19-12-7-5-6-11(17)15(12)20-14-10-13(18)16(14)8-3-2-4-9-16/h5-7,14H,2-4,8-10H2,1H3
InChIKeyWSNQVNRVFSAXKM-UHFFFAOYSA-N
XLogP4.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-6-methoxyphenoxy)spiro[3.5]nonan-3-one?
The IUPAC name of 1-(2-bromo-6-methoxyphenoxy)spiro[3.5]nonan-3-one (CID 83134773) is 1-(2-bromo-6-methoxyphenoxy)spiro[3.5]nonan-3-one.
What is the SMILES notation for 1-(2-bromo-6-methoxyphenoxy)spiro[3.5]nonan-3-one?
The canonical SMILES for 1-(2-bromo-6-methoxyphenoxy)spiro[3.5]nonan-3-one is COc1cccc(Br)c1OC1CC(=O)C12CCCCC2.
What is the InChIKey of 1-(2-bromo-6-methoxyphenoxy)spiro[3.5]nonan-3-one?
The InChIKey is WSNQVNRVFSAXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrO3/c1-19-12-7-5-6-11(17)15(12)20-14-10-13(18)16(14)8-3-2-4-9-16/h5-7,14H,2-4,8-10H2,1H3.
What are the key properties of 1-(2-bromo-6-methoxyphenoxy)spiro[3.5]nonan-3-one?
1-(2-bromo-6-methoxyphenoxy)spiro[3.5]nonan-3-one has a molecular weight of 339.23 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-6-methoxyphenoxy)spiro[3.5]nonan-3-one is sourced from PubChem (CID 83134773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).