4-(2-phenylethynyl)pyran-2-one

C13H8O2 — CID 86068839

IUPAC4-(2-phenylethynyl)pyran-2-one
SMILESO=c1cc(C#Cc2ccccc2)cco1
InChIInChI=1S/C13H8O2/c14-13-10-12(8-9-15-13)7-6-11-4-2-1-3-5-11/h1-5,8-10H
InChIKeyHQOANBIZTRUMEE-UHFFFAOYSA-N
MW196.20 g/mol
LogP2.04
Rot. Bonds

About 4-(2-phenylethynyl)pyran-2-one

4-(2-phenylethynyl)pyran-2-one (PubChem CID 86068839) has the molecular formula C13H8O2 and a molecular weight of 196.20 g/mol. Its IUPAC name is 4-(2-phenylethynyl)pyran-2-one.

Molecular Properties

Compound Name4-(2-phenylethynyl)pyran-2-one
PubChem CID86068839
Molecular FormulaC13H8O2
Molecular Weight196.20 g/mol
Exact Mass196.05
IUPAC Name4-(2-phenylethynyl)pyran-2-one
SMILESO=c1cc(C#Cc2ccccc2)cco1
InChIInChI=1S/C13H8O2/c14-13-10-12(8-9-15-13)7-6-11-4-2-1-3-5-11/h1-5,8-10H
InChIKeyHQOANBIZTRUMEE-UHFFFAOYSA-N
XLogP2.04
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
2-phenylethynylbenzene;sulfur dioxide
CID 175266779
oxophosphanium;2-phenylethynylbenzene
CID 161111354
2-phenylethynylbenzene;dihydrochloride
CID 174927104
2-phenylethynylbenzene;hydrofluoride
CID 158259923
3-hydroxy-2-[6-(2-phenylethynyl)-2,3-dihydro-1-benzofuran-2-yl]pyran-4-one
CID 135376338
carbanide;dioxorhenium;2-phenylethynylbenzene
CID 134981110
3-(2-phenylethynyl)pyran-4-one
CID 175842389
methylsulfanylmethane;2-phenylethynylbenzene
CID 166709013
2-(2-phenylethynyl)azulene
CID 139039957
4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]-2-[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]-2-pyridinyl]pyridine
CID 102151582
2,8-bis(2-phenylethynyl)dibenzofuran
CID 5038015

Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylethynyl)pyran-2-one?
The IUPAC name of 4-(2-phenylethynyl)pyran-2-one (CID 86068839) is 4-(2-phenylethynyl)pyran-2-one.
What is the SMILES notation for 4-(2-phenylethynyl)pyran-2-one?
The canonical SMILES for 4-(2-phenylethynyl)pyran-2-one is O=c1cc(C#Cc2ccccc2)cco1.
What is the InChIKey of 4-(2-phenylethynyl)pyran-2-one?
The InChIKey is HQOANBIZTRUMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8O2/c14-13-10-12(8-9-15-13)7-6-11-4-2-1-3-5-11/h1-5,8-10H.
What are the key properties of 4-(2-phenylethynyl)pyran-2-one?
4-(2-phenylethynyl)pyran-2-one has a molecular weight of 196.20 g/mol, XLogP of 2.04, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylethynyl)pyran-2-one is sourced from PubChem (CID 86068839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).