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

C8H11NO — CID 10080459

IUPAC4-ethynyl-1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium
SMILESC#CC1=CC[N+](C)([O-])CC1
InChIInChI=1S/C8H11NO/c1-3-8-4-6-9(2,10)7-5-8/h1,4H,5-7H2,2H3
InChIKeyNNNNNYZJOXKFQC-UHFFFAOYSA-N
MW137.18 g/mol
LogP0.89
Rot. Bonds

About 4-ethynyl-1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium

4-ethynyl-1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium (PubChem CID 10080459) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is 4-ethynyl-1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium.

Molecular Properties

Compound Name4-ethynyl-1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium
PubChem CID10080459
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name4-ethynyl-1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium
SMILESC#CC1=CC[N+](C)([O-])CC1
InChIInChI=1S/C8H11NO/c1-3-8-4-6-9(2,10)7-5-8/h1,4H,5-7H2,2H3
InChIKeyNNNNNYZJOXKFQC-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': '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 4-ethynyl-1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium?
The IUPAC name of 4-ethynyl-1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium (CID 10080459) is 4-ethynyl-1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium.
What is the SMILES notation for 4-ethynyl-1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium?
The canonical SMILES for 4-ethynyl-1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium is C#CC1=CC[N+](C)([O-])CC1.
What is the InChIKey of 4-ethynyl-1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium?
The InChIKey is NNNNNYZJOXKFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO/c1-3-8-4-6-9(2,10)7-5-8/h1,4H,5-7H2,2H3.
What are the key properties of 4-ethynyl-1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium?
4-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 4-ethynyl-1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium is sourced from PubChem (CID 10080459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).