4-(2-chloroethyl)-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)triazole

C13H20ClN3O — CID 102900168

IUPAC4-(2-chloroethyl)-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)triazole
SMILESClCCc1cn(CC2CCC3(CCCC3)O2)nn1
InChIInChI=1S/C13H20ClN3O/c14-8-4-11-9-17(16-15-11)10-12-3-7-13(18-12)5-1-2-6-13/h9,12H,1-8,10H2
InChIKeyVVNLRJIIVDFPQA-UHFFFAOYSA-N
MW269.78 g/mol
LogP2.55
Rot. Bonds4

About 4-(2-chloroethyl)-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)triazole

4-(2-chloroethyl)-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)triazole (PubChem CID 102900168) has the molecular formula C13H20ClN3O and a molecular weight of 269.78 g/mol. Its IUPAC name is 4-(2-chloroethyl)-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)triazole.

Molecular Properties

Compound Name4-(2-chloroethyl)-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)triazole
PubChem CID102900168
Molecular FormulaC13H20ClN3O
Molecular Weight269.78 g/mol
Exact Mass269.13
IUPAC Name4-(2-chloroethyl)-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)triazole
SMILESClCCc1cn(CC2CCC3(CCCC3)O2)nn1
InChIInChI=1S/C13H20ClN3O/c14-8-4-11-9-17(16-15-11)10-12-3-7-13(18-12)5-1-2-6-13/h9,12H,1-8,10H2
InChIKeyVVNLRJIIVDFPQA-UHFFFAOYSA-N
XLogP2.55
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.78
LogP ≤ 52.55
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-chloroethyl)-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)triazole?
The IUPAC name of 4-(2-chloroethyl)-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)triazole (CID 102900168) is 4-(2-chloroethyl)-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)triazole.
What is the SMILES notation for 4-(2-chloroethyl)-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)triazole?
The canonical SMILES for 4-(2-chloroethyl)-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)triazole is ClCCc1cn(CC2CCC3(CCCC3)O2)nn1.
What is the InChIKey of 4-(2-chloroethyl)-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)triazole?
The InChIKey is VVNLRJIIVDFPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O/c14-8-4-11-9-17(16-15-11)10-12-3-7-13(18-12)5-1-2-6-13/h9,12H,1-8,10H2.
What are the key properties of 4-(2-chloroethyl)-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)triazole?
4-(2-chloroethyl)-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)triazole has a molecular weight of 269.78 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)triazole is sourced from PubChem (CID 102900168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).