4-(2-bromoethyl)-1-(6-oxaspiro[4.5]decan-9-yl)triazole

C13H20BrN3O — CID 79919553

IUPAC4-(2-bromoethyl)-1-(6-oxaspiro[4.5]decan-9-yl)triazole
SMILESBrCCc1cn(C2CCOC3(CCCC3)C2)nn1
InChIInChI=1S/C13H20BrN3O/c14-7-3-11-10-17(16-15-11)12-4-8-18-13(9-12)5-1-2-6-13/h10,12H,1-9H2
InChIKeyLKAJCIDLNKBGBW-UHFFFAOYSA-N
MW314.23 g/mol
LogP2.88
Rot. Bonds3

About 4-(2-bromoethyl)-1-(6-oxaspiro[4.5]decan-9-yl)triazole

4-(2-bromoethyl)-1-(6-oxaspiro[4.5]decan-9-yl)triazole (PubChem CID 79919553) has the molecular formula C13H20BrN3O and a molecular weight of 314.23 g/mol. Its IUPAC name is 4-(2-bromoethyl)-1-(6-oxaspiro[4.5]decan-9-yl)triazole.

Molecular Properties

Compound Name4-(2-bromoethyl)-1-(6-oxaspiro[4.5]decan-9-yl)triazole
PubChem CID79919553
Molecular FormulaC13H20BrN3O
Molecular Weight314.23 g/mol
Exact Mass313.08
IUPAC Name4-(2-bromoethyl)-1-(6-oxaspiro[4.5]decan-9-yl)triazole
SMILESBrCCc1cn(C2CCOC3(CCCC3)C2)nn1
InChIInChI=1S/C13H20BrN3O/c14-7-3-11-10-17(16-15-11)12-4-8-18-13(9-12)5-1-2-6-13/h10,12H,1-9H2
InChIKeyLKAJCIDLNKBGBW-UHFFFAOYSA-N
XLogP2.88
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 52.88
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-(2-bromoethyl)-1-(6-oxaspiro[4.5]decan-9-yl)triazole?
The IUPAC name of 4-(2-bromoethyl)-1-(6-oxaspiro[4.5]decan-9-yl)triazole (CID 79919553) is 4-(2-bromoethyl)-1-(6-oxaspiro[4.5]decan-9-yl)triazole.
What is the SMILES notation for 4-(2-bromoethyl)-1-(6-oxaspiro[4.5]decan-9-yl)triazole?
The canonical SMILES for 4-(2-bromoethyl)-1-(6-oxaspiro[4.5]decan-9-yl)triazole is BrCCc1cn(C2CCOC3(CCCC3)C2)nn1.
What is the InChIKey of 4-(2-bromoethyl)-1-(6-oxaspiro[4.5]decan-9-yl)triazole?
The InChIKey is LKAJCIDLNKBGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O/c14-7-3-11-10-17(16-15-11)12-4-8-18-13(9-12)5-1-2-6-13/h10,12H,1-9H2.
What are the key properties of 4-(2-bromoethyl)-1-(6-oxaspiro[4.5]decan-9-yl)triazole?
4-(2-bromoethyl)-1-(6-oxaspiro[4.5]decan-9-yl)triazole has a molecular weight of 314.23 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoethyl)-1-(6-oxaspiro[4.5]decan-9-yl)triazole is sourced from PubChem (CID 79919553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).