3-(2-cyanoethyl)-1,2,4-trioxolane-3-carbonitrile

C6H6N2O3 — CID 14663554

IUPAC3-(2-cyanoethyl)-1,2,4-trioxolane-3-carbonitrile
SMILESN#CCCC1(C#N)OCOO1
InChIInChI=1S/C6H6N2O3/c7-3-1-2-6(4-8)9-5-10-11-6/h1-2,5H2
InChIKeyOHPZWSQVFQMSCY-UHFFFAOYSA-N
MW154.12 g/mol
LogP0.45
Rot. Bonds2

About 3-(2-cyanoethyl)-1,2,4-trioxolane-3-carbonitrile

3-(2-cyanoethyl)-1,2,4-trioxolane-3-carbonitrile (PubChem CID 14663554) has the molecular formula C6H6N2O3 and a molecular weight of 154.12 g/mol. Its IUPAC name is 3-(2-cyanoethyl)-1,2,4-trioxolane-3-carbonitrile.

Molecular Properties

Compound Name3-(2-cyanoethyl)-1,2,4-trioxolane-3-carbonitrile
PubChem CID14663554
Molecular FormulaC6H6N2O3
Molecular Weight154.12 g/mol
Exact Mass154.04
IUPAC Name3-(2-cyanoethyl)-1,2,4-trioxolane-3-carbonitrile
SMILESN#CCCC1(C#N)OCOO1
InChIInChI=1S/C6H6N2O3/c7-3-1-2-6(4-8)9-5-10-11-6/h1-2,5H2
InChIKeyOHPZWSQVFQMSCY-UHFFFAOYSA-N
XLogP0.45
TPSA75.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.12
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanoethyl)-1,2,4-trioxolane-3-carbonitrile?
The IUPAC name of 3-(2-cyanoethyl)-1,2,4-trioxolane-3-carbonitrile (CID 14663554) is 3-(2-cyanoethyl)-1,2,4-trioxolane-3-carbonitrile.
What is the SMILES notation for 3-(2-cyanoethyl)-1,2,4-trioxolane-3-carbonitrile?
The canonical SMILES for 3-(2-cyanoethyl)-1,2,4-trioxolane-3-carbonitrile is N#CCCC1(C#N)OCOO1.
What is the InChIKey of 3-(2-cyanoethyl)-1,2,4-trioxolane-3-carbonitrile?
The InChIKey is OHPZWSQVFQMSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O3/c7-3-1-2-6(4-8)9-5-10-11-6/h1-2,5H2.
What are the key properties of 3-(2-cyanoethyl)-1,2,4-trioxolane-3-carbonitrile?
3-(2-cyanoethyl)-1,2,4-trioxolane-3-carbonitrile has a molecular weight of 154.12 g/mol, XLogP of 0.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyanoethyl)-1,2,4-trioxolane-3-carbonitrile is sourced from PubChem (CID 14663554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).