3-bromo-1-(4-bromo-3-methylphenoxy)spiro[3.4]octane

C15H18Br2O — CID 83135169

IUPAC3-bromo-1-(4-bromo-3-methylphenoxy)spiro[3.4]octane
SMILESCc1cc(OC2CC(Br)C23CCCC3)ccc1Br
InChIInChI=1S/C15H18Br2O/c1-10-8-11(4-5-12(10)16)18-14-9-13(17)15(14)6-2-3-7-15/h4-5,8,13-14H,2-3,6-7,9H2,1H3
InChIKeyRGFZFQWRRVCFIE-UHFFFAOYSA-N
MW374.12 g/mol
LogP5.23
Rot. Bonds2

About 3-bromo-1-(4-bromo-3-methylphenoxy)spiro[3.4]octane

3-bromo-1-(4-bromo-3-methylphenoxy)spiro[3.4]octane (PubChem CID 83135169) has the molecular formula C15H18Br2O and a molecular weight of 374.12 g/mol. Its IUPAC name is 3-bromo-1-(4-bromo-3-methylphenoxy)spiro[3.4]octane.

Molecular Properties

Compound Name3-bromo-1-(4-bromo-3-methylphenoxy)spiro[3.4]octane
PubChem CID83135169
Molecular FormulaC15H18Br2O
Molecular Weight374.12 g/mol
Exact Mass371.97
IUPAC Name3-bromo-1-(4-bromo-3-methylphenoxy)spiro[3.4]octane
SMILESCc1cc(OC2CC(Br)C23CCCC3)ccc1Br
InChIInChI=1S/C15H18Br2O/c1-10-8-11(4-5-12(10)16)18-14-9-13(17)15(14)6-2-3-7-15/h4-5,8,13-14H,2-3,6-7,9H2,1H3
InChIKeyRGFZFQWRRVCFIE-UHFFFAOYSA-N
XLogP5.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.12
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-bromo-1-(3-methyl-4-propan-2-ylphenoxy)spiro[3.4]octane
CID 66344195
3-bromo-1-(4-chloro-3,5-dimethylphenoxy)spiro[3.5]nonane
CID 66346395
3-bromo-1-(3,4-dichlorophenoxy)spiro[3.4]octane
CID 66345993
1-(4-bromo-3-methylphenoxy)spiro[3.4]octan-3-one
CID 83134532
3-bromo-1-(4-tert-butylphenoxy)spiro[3.4]octane
CID 66345048
3-bromo-1-(3-methoxyphenoxy)spiro[3.6]decane
CID 66345253
3-bromo-1-(2,5-dibromo-4-methoxyphenoxy)spiro[3.4]octane
CID 79403190
3-bromo-1-(4-methylsulfonylphenoxy)spiro[3.5]nonane
CID 66345783
3-bromo-1-(3-fluorophenoxy)spiro[3.5]nonane
CID 66345275
3-bromo-1-(2,3,6-trimethylphenoxy)spiro[3.6]decane
CID 66345969
3-bromo-1-(2,3,5-trimethylphenoxy)spiro[3.4]octane
CID 66345741
3-bromo-1-(4-chloro-2-methylphenoxy)spiro[3.6]decane
CID 66346111

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(4-bromo-3-methylphenoxy)spiro[3.4]octane?
The IUPAC name of 3-bromo-1-(4-bromo-3-methylphenoxy)spiro[3.4]octane (CID 83135169) is 3-bromo-1-(4-bromo-3-methylphenoxy)spiro[3.4]octane.
What is the SMILES notation for 3-bromo-1-(4-bromo-3-methylphenoxy)spiro[3.4]octane?
The canonical SMILES for 3-bromo-1-(4-bromo-3-methylphenoxy)spiro[3.4]octane is Cc1cc(OC2CC(Br)C23CCCC3)ccc1Br.
What is the InChIKey of 3-bromo-1-(4-bromo-3-methylphenoxy)spiro[3.4]octane?
The InChIKey is RGFZFQWRRVCFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Br2O/c1-10-8-11(4-5-12(10)16)18-14-9-13(17)15(14)6-2-3-7-15/h4-5,8,13-14H,2-3,6-7,9H2,1H3.
What are the key properties of 3-bromo-1-(4-bromo-3-methylphenoxy)spiro[3.4]octane?
3-bromo-1-(4-bromo-3-methylphenoxy)spiro[3.4]octane has a molecular weight of 374.12 g/mol, XLogP of 5.23, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(4-bromo-3-methylphenoxy)spiro[3.4]octane is sourced from PubChem (CID 83135169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).