3-methyl-2-(pyridin-4-ylmethyl)-2H-furan-5-one

C11H11NO2 — CID 650643

IUPAC3-methyl-2-(pyridin-4-ylmethyl)-2H-furan-5-one
SMILESCC1=CC(=O)OC1Cc1ccncc1
InChIInChI=1S/C11H11NO2/c1-8-6-11(13)14-10(8)7-9-2-4-12-5-3-9/h2-6,10H,7H2,1H3
InChIKeyATKAXEGZMCDWNV-UHFFFAOYSA-N
MW189.21 g/mol
LogP1.50
Rot. Bonds2

About 3-methyl-2-(pyridin-4-ylmethyl)-2H-furan-5-one

3-methyl-2-(pyridin-4-ylmethyl)-2H-furan-5-one (PubChem CID 650643) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is 3-methyl-2-(pyridin-4-ylmethyl)-2H-furan-5-one.

Molecular Properties

Compound Name3-methyl-2-(pyridin-4-ylmethyl)-2H-furan-5-one
PubChem CID650643
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name3-methyl-2-(pyridin-4-ylmethyl)-2H-furan-5-one
SMILESCC1=CC(=O)OC1Cc1ccncc1
InChIInChI=1S/C11H11NO2/c1-8-6-11(13)14-10(8)7-9-2-4-12-5-3-9/h2-6,10H,7H2,1H3
InChIKeyATKAXEGZMCDWNV-UHFFFAOYSA-N
XLogP1.50
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(pyridin-4-ylmethyl)-2H-furan-5-one?
The IUPAC name of 3-methyl-2-(pyridin-4-ylmethyl)-2H-furan-5-one (CID 650643) is 3-methyl-2-(pyridin-4-ylmethyl)-2H-furan-5-one.
What is the SMILES notation for 3-methyl-2-(pyridin-4-ylmethyl)-2H-furan-5-one?
The canonical SMILES for 3-methyl-2-(pyridin-4-ylmethyl)-2H-furan-5-one is CC1=CC(=O)OC1Cc1ccncc1.
What is the InChIKey of 3-methyl-2-(pyridin-4-ylmethyl)-2H-furan-5-one?
The InChIKey is ATKAXEGZMCDWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c1-8-6-11(13)14-10(8)7-9-2-4-12-5-3-9/h2-6,10H,7H2,1H3.
What are the key properties of 3-methyl-2-(pyridin-4-ylmethyl)-2H-furan-5-one?
3-methyl-2-(pyridin-4-ylmethyl)-2H-furan-5-one has a molecular weight of 189.21 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(pyridin-4-ylmethyl)-2H-furan-5-one is sourced from PubChem (CID 650643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).