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

C12H17N3O2 — CID 79910614

IUPAC1-(6-oxaspiro[4.5]decan-9-yl)triazole-4-carbaldehyde
SMILESO=Cc1cn(C2CCOC3(CCCC3)C2)nn1
InChIInChI=1S/C12H17N3O2/c16-9-10-8-15(14-13-10)11-3-6-17-12(7-11)4-1-2-5-12/h8-9,11H,1-7H2
InChIKeyMUSJULFORNCFAU-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.75
Rot. Bonds2

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

1-(6-oxaspiro[4.5]decan-9-yl)triazole-4-carbaldehyde (PubChem CID 79910614) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 1-(6-oxaspiro[4.5]decan-9-yl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(6-oxaspiro[4.5]decan-9-yl)triazole-4-carbaldehyde
PubChem CID79910614
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name1-(6-oxaspiro[4.5]decan-9-yl)triazole-4-carbaldehyde
SMILESO=Cc1cn(C2CCOC3(CCCC3)C2)nn1
InChIInChI=1S/C12H17N3O2/c16-9-10-8-15(14-13-10)11-3-6-17-12(7-11)4-1-2-5-12/h8-9,11H,1-7H2
InChIKeyMUSJULFORNCFAU-UHFFFAOYSA-N
XLogP1.75
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6-oxaspiro[4.5]decan-9-yl)triazole-4-carbaldehyde?
The IUPAC name of 1-(6-oxaspiro[4.5]decan-9-yl)triazole-4-carbaldehyde (CID 79910614) is 1-(6-oxaspiro[4.5]decan-9-yl)triazole-4-carbaldehyde.
What is the SMILES notation for 1-(6-oxaspiro[4.5]decan-9-yl)triazole-4-carbaldehyde?
The canonical SMILES for 1-(6-oxaspiro[4.5]decan-9-yl)triazole-4-carbaldehyde is O=Cc1cn(C2CCOC3(CCCC3)C2)nn1.
What is the InChIKey of 1-(6-oxaspiro[4.5]decan-9-yl)triazole-4-carbaldehyde?
The InChIKey is MUSJULFORNCFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c16-9-10-8-15(14-13-10)11-3-6-17-12(7-11)4-1-2-5-12/h8-9,11H,1-7H2.
What are the key properties of 1-(6-oxaspiro[4.5]decan-9-yl)triazole-4-carbaldehyde?
1-(6-oxaspiro[4.5]decan-9-yl)triazole-4-carbaldehyde has a molecular weight of 235.29 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-oxaspiro[4.5]decan-9-yl)triazole-4-carbaldehyde is sourced from PubChem (CID 79910614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).