1,2,3,6-tetrahydropyridin-1-ium acetate

C7H13NO2 — CID 177225981

IUPAC1,2,3,6-tetrahydropyridin-1-ium acetate
SMILESC1=CC[NH2+]CC1.CC(=O)[O-]
InChIInChI=1S/C5H9N.C2H4O2/c1-2-4-6-5-3-1;1-2(3)4/h1-2,6H,3-5H2;1H3,(H,3,4)
InChIKeyGJIORIGFUPUEIU-UHFFFAOYSA-N
MW143.19 g/mol
LogP-1.73
Rot. Bonds

About 1,2,3,6-tetrahydropyridin-1-ium acetate

1,2,3,6-tetrahydropyridin-1-ium acetate (PubChem CID 177225981) has the molecular formula C7H13NO2 and a molecular weight of 143.19 g/mol. Its IUPAC name is 1,2,3,6-tetrahydropyridin-1-ium acetate.

Molecular Properties

Compound Name1,2,3,6-tetrahydropyridin-1-ium acetate
PubChem CID177225981
Molecular FormulaC7H13NO2
Molecular Weight143.19 g/mol
Exact Mass143.09
IUPAC Name1,2,3,6-tetrahydropyridin-1-ium acetate
SMILESC1=CC[NH2+]CC1.CC(=O)[O-]
InChIInChI=1S/C5H9N.C2H4O2/c1-2-4-6-5-3-1;1-2(3)4/h1-2,6H,3-5H2;1H3,(H,3,4)
InChIKeyGJIORIGFUPUEIU-UHFFFAOYSA-N
XLogP-1.73
TPSA56.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 5-1.73
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 1,2,3,6-tetrahydropyridin-1-ium acetate?
The IUPAC name of 1,2,3,6-tetrahydropyridin-1-ium acetate (CID 177225981) is 1,2,3,6-tetrahydropyridin-1-ium acetate.
What is the SMILES notation for 1,2,3,6-tetrahydropyridin-1-ium acetate?
The canonical SMILES for 1,2,3,6-tetrahydropyridin-1-ium acetate is C1=CC[NH2+]CC1.CC(=O)[O-].
What is the InChIKey of 1,2,3,6-tetrahydropyridin-1-ium acetate?
The InChIKey is GJIORIGFUPUEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N.C2H4O2/c1-2-4-6-5-3-1;1-2(3)4/h1-2,6H,3-5H2;1H3,(H,3,4).
What are the key properties of 1,2,3,6-tetrahydropyridin-1-ium acetate?
1,2,3,6-tetrahydropyridin-1-ium acetate has a molecular weight of 143.19 g/mol, XLogP of -1.73, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,6-tetrahydropyridin-1-ium acetate is sourced from PubChem (CID 177225981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).