4-(1-bromoethyl)-1-(6-oxaspiro[4.5]decan-9-yl)triazole

C13H20BrN3O — CID 81448442

IUPAC4-(1-bromoethyl)-1-(6-oxaspiro[4.5]decan-9-yl)triazole
SMILESCC(Br)c1cn(C2CCOC3(CCCC3)C2)nn1
InChIInChI=1S/C13H20BrN3O/c1-10(14)12-9-17(16-15-12)11-4-7-18-13(8-11)5-2-3-6-13/h9-11H,2-8H2,1H3
InChIKeyIVGJLFALUJXXJU-UHFFFAOYSA-N
MW314.23 g/mol
LogP3.40
Rot. Bonds2

About 4-(1-bromoethyl)-1-(6-oxaspiro[4.5]decan-9-yl)triazole

4-(1-bromoethyl)-1-(6-oxaspiro[4.5]decan-9-yl)triazole (PubChem CID 81448442) has the molecular formula C13H20BrN3O and a molecular weight of 314.23 g/mol. Its IUPAC name is 4-(1-bromoethyl)-1-(6-oxaspiro[4.5]decan-9-yl)triazole.

Molecular Properties

Compound Name4-(1-bromoethyl)-1-(6-oxaspiro[4.5]decan-9-yl)triazole
PubChem CID81448442
Molecular FormulaC13H20BrN3O
Molecular Weight314.23 g/mol
Exact Mass313.08
IUPAC Name4-(1-bromoethyl)-1-(6-oxaspiro[4.5]decan-9-yl)triazole
SMILESCC(Br)c1cn(C2CCOC3(CCCC3)C2)nn1
InChIInChI=1S/C13H20BrN3O/c1-10(14)12-9-17(16-15-12)11-4-7-18-13(8-11)5-2-3-6-13/h9-11H,2-8H2,1H3
InChIKeyIVGJLFALUJXXJU-UHFFFAOYSA-N
XLogP3.40
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-(1-bromoethyl)-1-(6-oxaspiro[4.5]decan-9-yl)triazole?
The IUPAC name of 4-(1-bromoethyl)-1-(6-oxaspiro[4.5]decan-9-yl)triazole (CID 81448442) is 4-(1-bromoethyl)-1-(6-oxaspiro[4.5]decan-9-yl)triazole.
What is the SMILES notation for 4-(1-bromoethyl)-1-(6-oxaspiro[4.5]decan-9-yl)triazole?
The canonical SMILES for 4-(1-bromoethyl)-1-(6-oxaspiro[4.5]decan-9-yl)triazole is CC(Br)c1cn(C2CCOC3(CCCC3)C2)nn1.
What is the InChIKey of 4-(1-bromoethyl)-1-(6-oxaspiro[4.5]decan-9-yl)triazole?
The InChIKey is IVGJLFALUJXXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O/c1-10(14)12-9-17(16-15-12)11-4-7-18-13(8-11)5-2-3-6-13/h9-11H,2-8H2,1H3.
What are the key properties of 4-(1-bromoethyl)-1-(6-oxaspiro[4.5]decan-9-yl)triazole?
4-(1-bromoethyl)-1-(6-oxaspiro[4.5]decan-9-yl)triazole has a molecular weight of 314.23 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromoethyl)-1-(6-oxaspiro[4.5]decan-9-yl)triazole is sourced from PubChem (CID 81448442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).