3-bromo-1-(2,5-dichlorophenoxy)spiro[3.5]nonane

C15H17BrCl2O — CID 66345459

IUPAC3-bromo-1-(2,5-dichlorophenoxy)spiro[3.5]nonane
SMILESClc1ccc(Cl)c(OC2CC(Br)C23CCCCC3)c1
InChIInChI=1S/C15H17BrCl2O/c16-13-9-14(15(13)6-2-1-3-7-15)19-12-8-10(17)4-5-11(12)18/h4-5,8,13-14H,1-3,6-7,9H2
InChIKeyQTWSQBPVIBPYHW-UHFFFAOYSA-N
MW364.11 g/mol
LogP5.86
Rot. Bonds2

About 3-bromo-1-(2,5-dichlorophenoxy)spiro[3.5]nonane

3-bromo-1-(2,5-dichlorophenoxy)spiro[3.5]nonane (PubChem CID 66345459) has the molecular formula C15H17BrCl2O and a molecular weight of 364.11 g/mol. Its IUPAC name is 3-bromo-1-(2,5-dichlorophenoxy)spiro[3.5]nonane.

Molecular Properties

Compound Name3-bromo-1-(2,5-dichlorophenoxy)spiro[3.5]nonane
PubChem CID66345459
Molecular FormulaC15H17BrCl2O
Molecular Weight364.11 g/mol
Exact Mass361.98
IUPAC Name3-bromo-1-(2,5-dichlorophenoxy)spiro[3.5]nonane
SMILESClc1ccc(Cl)c(OC2CC(Br)C23CCCCC3)c1
InChIInChI=1S/C15H17BrCl2O/c16-13-9-14(15(13)6-2-1-3-7-15)19-12-8-10(17)4-5-11(12)18/h4-5,8,13-14H,1-3,6-7,9H2
InChIKeyQTWSQBPVIBPYHW-UHFFFAOYSA-N
XLogP5.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.11
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(2,5-dichlorophenoxy)spiro[3.5]nonane?
The IUPAC name of 3-bromo-1-(2,5-dichlorophenoxy)spiro[3.5]nonane (CID 66345459) is 3-bromo-1-(2,5-dichlorophenoxy)spiro[3.5]nonane.
What is the SMILES notation for 3-bromo-1-(2,5-dichlorophenoxy)spiro[3.5]nonane?
The canonical SMILES for 3-bromo-1-(2,5-dichlorophenoxy)spiro[3.5]nonane is Clc1ccc(Cl)c(OC2CC(Br)C23CCCCC3)c1.
What is the InChIKey of 3-bromo-1-(2,5-dichlorophenoxy)spiro[3.5]nonane?
The InChIKey is QTWSQBPVIBPYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrCl2O/c16-13-9-14(15(13)6-2-1-3-7-15)19-12-8-10(17)4-5-11(12)18/h4-5,8,13-14H,1-3,6-7,9H2.
What are the key properties of 3-bromo-1-(2,5-dichlorophenoxy)spiro[3.5]nonane?
3-bromo-1-(2,5-dichlorophenoxy)spiro[3.5]nonane has a molecular weight of 364.11 g/mol, XLogP of 5.86, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2,5-dichlorophenoxy)spiro[3.5]nonane is sourced from PubChem (CID 66345459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).