1-(4-ethynyl-3,6-dihydro-2H-pyridin-1-yl)-2-methoxyethanone

C10H13NO2 — CID 171488180

IUPAC1-(4-ethynyl-3,6-dihydro-2H-pyridin-1-yl)-2-methoxyethanone
SMILESC#CC1=CCN(C(=O)COC)CC1
InChIInChI=1S/C10H13NO2/c1-3-9-4-6-11(7-5-9)10(12)8-13-2/h1,4H,5-8H2,2H3
InChIKeyUMOGEJRLLKBAJD-UHFFFAOYSA-N
MW179.22 g/mol
LogP0.42
Rot. Bonds2

About 1-(4-ethynyl-3,6-dihydro-2H-pyridin-1-yl)-2-methoxyethanone

1-(4-ethynyl-3,6-dihydro-2H-pyridin-1-yl)-2-methoxyethanone (PubChem CID 171488180) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 1-(4-ethynyl-3,6-dihydro-2H-pyridin-1-yl)-2-methoxyethanone.

Molecular Properties

Compound Name1-(4-ethynyl-3,6-dihydro-2H-pyridin-1-yl)-2-methoxyethanone
PubChem CID171488180
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name1-(4-ethynyl-3,6-dihydro-2H-pyridin-1-yl)-2-methoxyethanone
SMILESC#CC1=CCN(C(=O)COC)CC1
InChIInChI=1S/C10H13NO2/c1-3-9-4-6-11(7-5-9)10(12)8-13-2/h1,4H,5-8H2,2H3
InChIKeyUMOGEJRLLKBAJD-UHFFFAOYSA-N
XLogP0.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.42
H-Bond Donors ≤ 50
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 1-(4-ethynyl-3,6-dihydro-2H-pyridin-1-yl)-2-methoxyethanone?
The IUPAC name of 1-(4-ethynyl-3,6-dihydro-2H-pyridin-1-yl)-2-methoxyethanone (CID 171488180) is 1-(4-ethynyl-3,6-dihydro-2H-pyridin-1-yl)-2-methoxyethanone.
What is the SMILES notation for 1-(4-ethynyl-3,6-dihydro-2H-pyridin-1-yl)-2-methoxyethanone?
The canonical SMILES for 1-(4-ethynyl-3,6-dihydro-2H-pyridin-1-yl)-2-methoxyethanone is C#CC1=CCN(C(=O)COC)CC1.
What is the InChIKey of 1-(4-ethynyl-3,6-dihydro-2H-pyridin-1-yl)-2-methoxyethanone?
The InChIKey is UMOGEJRLLKBAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-3-9-4-6-11(7-5-9)10(12)8-13-2/h1,4H,5-8H2,2H3.
What are the key properties of 1-(4-ethynyl-3,6-dihydro-2H-pyridin-1-yl)-2-methoxyethanone?
1-(4-ethynyl-3,6-dihydro-2H-pyridin-1-yl)-2-methoxyethanone has a molecular weight of 179.22 g/mol, XLogP of 0.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethynyl-3,6-dihydro-2H-pyridin-1-yl)-2-methoxyethanone is sourced from PubChem (CID 171488180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).