4-(hydroperoxymethyl)-1,2,3,6-tetrahydropyridine

C6H11NO2 — CID 20682508

IUPAC4-(hydroperoxymethyl)-1,2,3,6-tetrahydropyridine
SMILESOOCC1=CCNCC1
InChIInChI=1S/C6H11NO2/c8-9-5-6-1-3-7-4-2-6/h1,7-8H,2-5H2
InChIKeyFFEGKDCMXRLPEF-UHFFFAOYSA-N
MW129.16 g/mol
LogP0.40
Rot. Bonds2

About 4-(hydroperoxymethyl)-1,2,3,6-tetrahydropyridine

4-(hydroperoxymethyl)-1,2,3,6-tetrahydropyridine (PubChem CID 20682508) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is 4-(hydroperoxymethyl)-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name4-(hydroperoxymethyl)-1,2,3,6-tetrahydropyridine
PubChem CID20682508
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Name4-(hydroperoxymethyl)-1,2,3,6-tetrahydropyridine
SMILESOOCC1=CCNCC1
InChIInChI=1S/C6H11NO2/c8-9-5-6-1-3-7-4-2-6/h1,7-8H,2-5H2
InChIKeyFFEGKDCMXRLPEF-UHFFFAOYSA-N
XLogP0.40
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(hydroperoxymethyl)-1,2,3,6-tetrahydropyridine?
The IUPAC name of 4-(hydroperoxymethyl)-1,2,3,6-tetrahydropyridine (CID 20682508) is 4-(hydroperoxymethyl)-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 4-(hydroperoxymethyl)-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 4-(hydroperoxymethyl)-1,2,3,6-tetrahydropyridine is OOCC1=CCNCC1.
What is the InChIKey of 4-(hydroperoxymethyl)-1,2,3,6-tetrahydropyridine?
The InChIKey is FFEGKDCMXRLPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2/c8-9-5-6-1-3-7-4-2-6/h1,7-8H,2-5H2.
What are the key properties of 4-(hydroperoxymethyl)-1,2,3,6-tetrahydropyridine?
4-(hydroperoxymethyl)-1,2,3,6-tetrahydropyridine has a molecular weight of 129.16 g/mol, XLogP of 0.40, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroperoxymethyl)-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 20682508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).