3-bromo-1-(2-chloro-5-methylphenoxy)spiro[3.5]nonane

C16H20BrClO — CID 66345352

IUPAC3-bromo-1-(2-chloro-5-methylphenoxy)spiro[3.5]nonane
SMILESCc1ccc(Cl)c(OC2CC(Br)C23CCCCC3)c1
InChIInChI=1S/C16H20BrClO/c1-11-5-6-12(18)13(9-11)19-15-10-14(17)16(15)7-3-2-4-8-16/h5-6,9,14-15H,2-4,7-8,10H2,1H3
InChIKeyGTGFJUATEXWFRA-UHFFFAOYSA-N
MW343.69 g/mol
LogP5.51
Rot. Bonds2

About 3-bromo-1-(2-chloro-5-methylphenoxy)spiro[3.5]nonane

3-bromo-1-(2-chloro-5-methylphenoxy)spiro[3.5]nonane (PubChem CID 66345352) has the molecular formula C16H20BrClO and a molecular weight of 343.69 g/mol. Its IUPAC name is 3-bromo-1-(2-chloro-5-methylphenoxy)spiro[3.5]nonane.

Molecular Properties

Compound Name3-bromo-1-(2-chloro-5-methylphenoxy)spiro[3.5]nonane
PubChem CID66345352
Molecular FormulaC16H20BrClO
Molecular Weight343.69 g/mol
Exact Mass342.04
IUPAC Name3-bromo-1-(2-chloro-5-methylphenoxy)spiro[3.5]nonane
SMILESCc1ccc(Cl)c(OC2CC(Br)C23CCCCC3)c1
InChIInChI=1S/C16H20BrClO/c1-11-5-6-12(18)13(9-11)19-15-10-14(17)16(15)7-3-2-4-8-16/h5-6,9,14-15H,2-4,7-8,10H2,1H3
InChIKeyGTGFJUATEXWFRA-UHFFFAOYSA-N
XLogP5.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.69
LogP ≤ 55.51
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-(2,5-dichlorophenoxy)spiro[3.5]nonane
CID 66345459
3-bromo-1-(2-chlorophenoxy)spiro[3.5]nonane
CID 66344838
3-bromo-1-(5-methyl-2-nitrophenoxy)spiro[3.5]nonane
CID 66346570
3-bromo-1-(4-chloro-2-methylphenoxy)spiro[3.6]decane
CID 66346111
3-bromo-1-(2,3,5-trimethylphenoxy)spiro[3.4]octane
CID 66345741
3-bromo-1-(3,4-dichlorophenoxy)spiro[3.4]octane
CID 66345993
1-(2-chloro-5-methylphenoxy)spiro[3.4]octan-3-one
CID 66368883
1-(5-bromo-2-chlorophenoxy)-3-chlorospiro[3.6]decane
CID 66345592
3-bromo-1-(4-chloro-3,5-dimethylphenoxy)spiro[3.5]nonane
CID 66346395
3-bromo-1-(4-chloro-3-fluorophenoxy)spiro[3.5]nonane
CID 82718582
3-bromo-1-(2,3-dimethylphenoxy)spiro[3.6]decane
CID 66344194
3-bromo-1-(2,5-dibromo-4-methoxyphenoxy)spiro[3.4]octane
CID 79403190

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(2-chloro-5-methylphenoxy)spiro[3.5]nonane?
The IUPAC name of 3-bromo-1-(2-chloro-5-methylphenoxy)spiro[3.5]nonane (CID 66345352) is 3-bromo-1-(2-chloro-5-methylphenoxy)spiro[3.5]nonane.
What is the SMILES notation for 3-bromo-1-(2-chloro-5-methylphenoxy)spiro[3.5]nonane?
The canonical SMILES for 3-bromo-1-(2-chloro-5-methylphenoxy)spiro[3.5]nonane is Cc1ccc(Cl)c(OC2CC(Br)C23CCCCC3)c1.
What is the InChIKey of 3-bromo-1-(2-chloro-5-methylphenoxy)spiro[3.5]nonane?
The InChIKey is GTGFJUATEXWFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrClO/c1-11-5-6-12(18)13(9-11)19-15-10-14(17)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 3-bromo-1-(2-chloro-5-methylphenoxy)spiro[3.5]nonane?
3-bromo-1-(2-chloro-5-methylphenoxy)spiro[3.5]nonane has a molecular weight of 343.69 g/mol, XLogP of 5.51, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2-chloro-5-methylphenoxy)spiro[3.5]nonane is sourced from PubChem (CID 66345352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).