5-ethyl-1,2,3,6-tetrahydropyridine

C7H13N — CID 55285987

IUPAC5-ethyl-1,2,3,6-tetrahydropyridine
SMILESCCC1=CCCNC1
InChIInChI=1S/C7H13N/c1-2-7-4-3-5-8-6-7/h4,8H,2-3,5-6H2,1H3
InChIKeyQNPUGZWYUPJDDK-UHFFFAOYSA-N
MW111.19 g/mol
LogP1.32
Rot. Bonds1

About 5-ethyl-1,2,3,6-tetrahydropyridine

5-ethyl-1,2,3,6-tetrahydropyridine (PubChem CID 55285987) has the molecular formula C7H13N and a molecular weight of 111.19 g/mol. Its IUPAC name is 5-ethyl-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name5-ethyl-1,2,3,6-tetrahydropyridine
PubChem CID55285987
Molecular FormulaC7H13N
Molecular Weight111.19 g/mol
Exact Mass111.10
IUPAC Name5-ethyl-1,2,3,6-tetrahydropyridine
SMILESCCC1=CCCNC1
InChIInChI=1S/C7H13N/c1-2-7-4-3-5-8-6-7/h4,8H,2-3,5-6H2,1H3
InChIKeyQNPUGZWYUPJDDK-UHFFFAOYSA-N
XLogP1.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.19
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1,2,3,6-tetrahydropyridine?
The IUPAC name of 5-ethyl-1,2,3,6-tetrahydropyridine (CID 55285987) is 5-ethyl-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 5-ethyl-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 5-ethyl-1,2,3,6-tetrahydropyridine is CCC1=CCCNC1.
What is the InChIKey of 5-ethyl-1,2,3,6-tetrahydropyridine?
The InChIKey is QNPUGZWYUPJDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N/c1-2-7-4-3-5-8-6-7/h4,8H,2-3,5-6H2,1H3.
What are the key properties of 5-ethyl-1,2,3,6-tetrahydropyridine?
5-ethyl-1,2,3,6-tetrahydropyridine has a molecular weight of 111.19 g/mol, XLogP of 1.32, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 55285987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).