2-ethynyl-1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium

C8H11NO — CID 71330871

IUPAC2-ethynyl-1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium
SMILESC#CC1CC=CC[N+]1(C)[O-]
InChIInChI=1S/C8H11NO/c1-3-8-6-4-5-7-9(8,2)10/h1,4-5,8H,6-7H2,2H3
InChIKeyCTIIXFMRSLXSNG-UHFFFAOYSA-N
MW137.18 g/mol
LogP0.89
Rot. Bonds

About 2-ethynyl-1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium

2-ethynyl-1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium (PubChem CID 71330871) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is 2-ethynyl-1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium.

Molecular Properties

Compound Name2-ethynyl-1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium
PubChem CID71330871
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name2-ethynyl-1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium
SMILESC#CC1CC=CC[N+]1(C)[O-]
InChIInChI=1S/C8H11NO/c1-3-8-6-4-5-7-9(8,2)10/h1,4-5,8H,6-7H2,2H3
InChIKeyCTIIXFMRSLXSNG-UHFFFAOYSA-N
XLogP0.89
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium?
The IUPAC name of 2-ethynyl-1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium (CID 71330871) is 2-ethynyl-1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium.
What is the SMILES notation for 2-ethynyl-1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium?
The canonical SMILES for 2-ethynyl-1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium is C#CC1CC=CC[N+]1(C)[O-].
What is the InChIKey of 2-ethynyl-1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium?
The InChIKey is CTIIXFMRSLXSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO/c1-3-8-6-4-5-7-9(8,2)10/h1,4-5,8H,6-7H2,2H3.
What are the key properties of 2-ethynyl-1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium?
2-ethynyl-1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium has a molecular weight of 137.18 g/mol, XLogP of 0.89, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium is sourced from PubChem (CID 71330871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).