1-(1,2,3,6-tetrahydropyridin-2-yl)ethanone

C7H11NO — CID 23523876

IUPAC1-(1,2,3,6-tetrahydropyridin-2-yl)ethanone
SMILESCC(=O)C1CC=CCN1
InChIInChI=1S/C7H11NO/c1-6(9)7-4-2-3-5-8-7/h2-3,7-8H,4-5H2,1H3
InChIKeyUPAYHPWXVGGGMB-UHFFFAOYSA-N
MW125.17 g/mol
LogP0.49
Rot. Bonds1

About 1-(1,2,3,6-tetrahydropyridin-2-yl)ethanone

1-(1,2,3,6-tetrahydropyridin-2-yl)ethanone (PubChem CID 23523876) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is 1-(1,2,3,6-tetrahydropyridin-2-yl)ethanone.

Molecular Properties

Compound Name1-(1,2,3,6-tetrahydropyridin-2-yl)ethanone
PubChem CID23523876
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name1-(1,2,3,6-tetrahydropyridin-2-yl)ethanone
SMILESCC(=O)C1CC=CCN1
InChIInChI=1S/C7H11NO/c1-6(9)7-4-2-3-5-8-7/h2-3,7-8H,4-5H2,1H3
InChIKeyUPAYHPWXVGGGMB-UHFFFAOYSA-N
XLogP0.49
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-(1,2,3,6-tetrahydropyridin-2-yl)ethanone?
The IUPAC name of 1-(1,2,3,6-tetrahydropyridin-2-yl)ethanone (CID 23523876) is 1-(1,2,3,6-tetrahydropyridin-2-yl)ethanone.
What is the SMILES notation for 1-(1,2,3,6-tetrahydropyridin-2-yl)ethanone?
The canonical SMILES for 1-(1,2,3,6-tetrahydropyridin-2-yl)ethanone is CC(=O)C1CC=CCN1.
What is the InChIKey of 1-(1,2,3,6-tetrahydropyridin-2-yl)ethanone?
The InChIKey is UPAYHPWXVGGGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO/c1-6(9)7-4-2-3-5-8-7/h2-3,7-8H,4-5H2,1H3.
What are the key properties of 1-(1,2,3,6-tetrahydropyridin-2-yl)ethanone?
1-(1,2,3,6-tetrahydropyridin-2-yl)ethanone has a molecular weight of 125.17 g/mol, XLogP of 0.49, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,6-tetrahydropyridin-2-yl)ethanone is sourced from PubChem (CID 23523876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).