2-ethynyl-2-methoxy-1H-pyridine

C8H9NO — CID 87926624

IUPAC2-ethynyl-2-methoxy-1H-pyridine
SMILESC#CC1(OC)C=CC=CN1
InChIInChI=1S/C8H9NO/c1-3-8(10-2)6-4-5-7-9-8/h1,4-7,9H,2H3
InChIKeyRNGOKKSGPBKOOO-UHFFFAOYSA-N
MW135.17 g/mol
LogP0.64
Rot. Bonds1

About 2-ethynyl-2-methoxy-1H-pyridine

2-ethynyl-2-methoxy-1H-pyridine (PubChem CID 87926624) has the molecular formula C8H9NO and a molecular weight of 135.17 g/mol. Its IUPAC name is 2-ethynyl-2-methoxy-1H-pyridine.

Molecular Properties

Compound Name2-ethynyl-2-methoxy-1H-pyridine
PubChem CID87926624
Molecular FormulaC8H9NO
Molecular Weight135.17 g/mol
Exact Mass135.07
IUPAC Name2-ethynyl-2-methoxy-1H-pyridine
SMILESC#CC1(OC)C=CC=CN1
InChIInChI=1S/C8H9NO/c1-3-8(10-2)6-4-5-7-9-8/h1,4-7,9H,2H3
InChIKeyRNGOKKSGPBKOOO-UHFFFAOYSA-N
XLogP0.64
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.17
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-2-methoxy-1H-pyridine?
The IUPAC name of 2-ethynyl-2-methoxy-1H-pyridine (CID 87926624) is 2-ethynyl-2-methoxy-1H-pyridine.
What is the SMILES notation for 2-ethynyl-2-methoxy-1H-pyridine?
The canonical SMILES for 2-ethynyl-2-methoxy-1H-pyridine is C#CC1(OC)C=CC=CN1.
What is the InChIKey of 2-ethynyl-2-methoxy-1H-pyridine?
The InChIKey is RNGOKKSGPBKOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO/c1-3-8(10-2)6-4-5-7-9-8/h1,4-7,9H,2H3.
What are the key properties of 2-ethynyl-2-methoxy-1H-pyridine?
2-ethynyl-2-methoxy-1H-pyridine has a molecular weight of 135.17 g/mol, XLogP of 0.64, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-2-methoxy-1H-pyridine is sourced from PubChem (CID 87926624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).