1-(1-oxaspiro[5.5]undecan-4-yl)triazole-4-carbaldehyde

C13H19N3O2 — CID 79909834

IUPAC1-(1-oxaspiro[5.5]undecan-4-yl)triazole-4-carbaldehyde
SMILESO=Cc1cn(C2CCOC3(CCCCC3)C2)nn1
InChIInChI=1S/C13H19N3O2/c17-10-11-9-16(15-14-11)12-4-7-18-13(8-12)5-2-1-3-6-13/h9-10,12H,1-8H2
InChIKeyAAAMGPGCNSIEMG-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.14
Rot. Bonds2

About 1-(1-oxaspiro[5.5]undecan-4-yl)triazole-4-carbaldehyde

1-(1-oxaspiro[5.5]undecan-4-yl)triazole-4-carbaldehyde (PubChem CID 79909834) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-(1-oxaspiro[5.5]undecan-4-yl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(1-oxaspiro[5.5]undecan-4-yl)triazole-4-carbaldehyde
PubChem CID79909834
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name1-(1-oxaspiro[5.5]undecan-4-yl)triazole-4-carbaldehyde
SMILESO=Cc1cn(C2CCOC3(CCCCC3)C2)nn1
InChIInChI=1S/C13H19N3O2/c17-10-11-9-16(15-14-11)12-4-7-18-13(8-12)5-2-1-3-6-13/h9-10,12H,1-8H2
InChIKeyAAAMGPGCNSIEMG-UHFFFAOYSA-N
XLogP2.14
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.14
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-(1-oxaspiro[5.5]undecan-4-yl)triazole-4-carbaldehyde?
The IUPAC name of 1-(1-oxaspiro[5.5]undecan-4-yl)triazole-4-carbaldehyde (CID 79909834) is 1-(1-oxaspiro[5.5]undecan-4-yl)triazole-4-carbaldehyde.
What is the SMILES notation for 1-(1-oxaspiro[5.5]undecan-4-yl)triazole-4-carbaldehyde?
The canonical SMILES for 1-(1-oxaspiro[5.5]undecan-4-yl)triazole-4-carbaldehyde is O=Cc1cn(C2CCOC3(CCCCC3)C2)nn1.
What is the InChIKey of 1-(1-oxaspiro[5.5]undecan-4-yl)triazole-4-carbaldehyde?
The InChIKey is AAAMGPGCNSIEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c17-10-11-9-16(15-14-11)12-4-7-18-13(8-12)5-2-1-3-6-13/h9-10,12H,1-8H2.
What are the key properties of 1-(1-oxaspiro[5.5]undecan-4-yl)triazole-4-carbaldehyde?
1-(1-oxaspiro[5.5]undecan-4-yl)triazole-4-carbaldehyde has a molecular weight of 249.31 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-oxaspiro[5.5]undecan-4-yl)triazole-4-carbaldehyde is sourced from PubChem (CID 79909834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).