2,2-dimethyl-5-(2-pyridin-4-ylethenyl)furan-3-one

C13H13NO2 — CID 54314015

IUPAC2,2-dimethyl-5-(2-pyridin-4-ylethenyl)furan-3-one
SMILESCC1(C)OC(C=Cc2ccncc2)=CC1=O
InChIInChI=1S/C13H13NO2/c1-13(2)12(15)9-11(16-13)4-3-10-5-7-14-8-6-10/h3-9H,1-2H3
InChIKeySMWMSECMTNHLLV-UHFFFAOYSA-N
MW215.25 g/mol
LogP2.36
Rot. Bonds2

About 2,2-dimethyl-5-(2-pyridin-4-ylethenyl)furan-3-one

2,2-dimethyl-5-(2-pyridin-4-ylethenyl)furan-3-one (PubChem CID 54314015) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is 2,2-dimethyl-5-(2-pyridin-4-ylethenyl)furan-3-one.

Molecular Properties

Compound Name2,2-dimethyl-5-(2-pyridin-4-ylethenyl)furan-3-one
PubChem CID54314015
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name2,2-dimethyl-5-(2-pyridin-4-ylethenyl)furan-3-one
SMILESCC1(C)OC(C=Cc2ccncc2)=CC1=O
InChIInChI=1S/C13H13NO2/c1-13(2)12(15)9-11(16-13)4-3-10-5-7-14-8-6-10/h3-9H,1-2H3
InChIKeySMWMSECMTNHLLV-UHFFFAOYSA-N
XLogP2.36
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(2-pyridin-4-ylethenyl)furan-3-one?
The IUPAC name of 2,2-dimethyl-5-(2-pyridin-4-ylethenyl)furan-3-one (CID 54314015) is 2,2-dimethyl-5-(2-pyridin-4-ylethenyl)furan-3-one.
What is the SMILES notation for 2,2-dimethyl-5-(2-pyridin-4-ylethenyl)furan-3-one?
The canonical SMILES for 2,2-dimethyl-5-(2-pyridin-4-ylethenyl)furan-3-one is CC1(C)OC(C=Cc2ccncc2)=CC1=O.
What is the InChIKey of 2,2-dimethyl-5-(2-pyridin-4-ylethenyl)furan-3-one?
The InChIKey is SMWMSECMTNHLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c1-13(2)12(15)9-11(16-13)4-3-10-5-7-14-8-6-10/h3-9H,1-2H3.
What are the key properties of 2,2-dimethyl-5-(2-pyridin-4-ylethenyl)furan-3-one?
2,2-dimethyl-5-(2-pyridin-4-ylethenyl)furan-3-one has a molecular weight of 215.25 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(2-pyridin-4-ylethenyl)furan-3-one is sourced from PubChem (CID 54314015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).