1-(4-methoxycyclohepta-2,4-dien-6-yn-1-yl)pyridin-2-one

C13H11NO2 — CID 143329578

IUPAC1-(4-methoxycyclohepta-2,4-dien-6-yn-1-yl)pyridin-2-one
SMILESCOC1=CC#CC(n2ccccc2=O)C=C1
InChIInChI=1S/C13H11NO2/c1-16-12-6-4-5-11(8-9-12)14-10-3-2-7-13(14)15/h2-3,6-11H,1H3
InChIKeyJFXHHWUGAHLIEH-UHFFFAOYSA-N
MW213.24 g/mol
LogP1.49
Rot. Bonds2

About 1-(4-methoxycyclohepta-2,4-dien-6-yn-1-yl)pyridin-2-one

1-(4-methoxycyclohepta-2,4-dien-6-yn-1-yl)pyridin-2-one (PubChem CID 143329578) has the molecular formula C13H11NO2 and a molecular weight of 213.24 g/mol. Its IUPAC name is 1-(4-methoxycyclohepta-2,4-dien-6-yn-1-yl)pyridin-2-one.

Molecular Properties

Compound Name1-(4-methoxycyclohepta-2,4-dien-6-yn-1-yl)pyridin-2-one
PubChem CID143329578
Molecular FormulaC13H11NO2
Molecular Weight213.24 g/mol
Exact Mass213.08
IUPAC Name1-(4-methoxycyclohepta-2,4-dien-6-yn-1-yl)pyridin-2-one
SMILESCOC1=CC#CC(n2ccccc2=O)C=C1
InChIInChI=1S/C13H11NO2/c1-16-12-6-4-5-11(8-9-12)14-10-3-2-7-13(14)15/h2-3,6-11H,1H3
InChIKeyJFXHHWUGAHLIEH-UHFFFAOYSA-N
XLogP1.49
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethoxy-2-methyl-2H-pyridin-1-yl)ethanone
CID 18711295

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxycyclohepta-2,4-dien-6-yn-1-yl)pyridin-2-one?
The IUPAC name of 1-(4-methoxycyclohepta-2,4-dien-6-yn-1-yl)pyridin-2-one (CID 143329578) is 1-(4-methoxycyclohepta-2,4-dien-6-yn-1-yl)pyridin-2-one.
What is the SMILES notation for 1-(4-methoxycyclohepta-2,4-dien-6-yn-1-yl)pyridin-2-one?
The canonical SMILES for 1-(4-methoxycyclohepta-2,4-dien-6-yn-1-yl)pyridin-2-one is COC1=CC#CC(n2ccccc2=O)C=C1.
What is the InChIKey of 1-(4-methoxycyclohepta-2,4-dien-6-yn-1-yl)pyridin-2-one?
The InChIKey is JFXHHWUGAHLIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2/c1-16-12-6-4-5-11(8-9-12)14-10-3-2-7-13(14)15/h2-3,6-11H,1H3.
What are the key properties of 1-(4-methoxycyclohepta-2,4-dien-6-yn-1-yl)pyridin-2-one?
1-(4-methoxycyclohepta-2,4-dien-6-yn-1-yl)pyridin-2-one has a molecular weight of 213.24 g/mol, XLogP of 1.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxycyclohepta-2,4-dien-6-yn-1-yl)pyridin-2-one is sourced from PubChem (CID 143329578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).