3-(6-methoxy-3-pyridinyl)-2,6-dimethylpyran-4-one

C13H13NO3 — CID 57479275

IUPAC3-(6-methoxy-3-pyridinyl)-2,6-dimethylpyran-4-one
SMILESCOc1ccc(-c2c(C)oc(C)cc2=O)cn1
InChIInChI=1S/C13H13NO3/c1-8-6-11(15)13(9(2)17-8)10-4-5-12(16-3)14-7-10/h4-7H,1-3H3
InChIKeyFCPDKDVCIDXBOF-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.33
Rot. Bonds2

About 3-(6-methoxy-3-pyridinyl)-2,6-dimethylpyran-4-one

3-(6-methoxy-3-pyridinyl)-2,6-dimethylpyran-4-one (PubChem CID 57479275) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 3-(6-methoxy-3-pyridinyl)-2,6-dimethylpyran-4-one.

Molecular Properties

Compound Name3-(6-methoxy-3-pyridinyl)-2,6-dimethylpyran-4-one
PubChem CID57479275
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name3-(6-methoxy-3-pyridinyl)-2,6-dimethylpyran-4-one
SMILESCOc1ccc(-c2c(C)oc(C)cc2=O)cn1
InChIInChI=1S/C13H13NO3/c1-8-6-11(15)13(9(2)17-8)10-4-5-12(16-3)14-7-10/h4-7H,1-3H3
InChIKeyFCPDKDVCIDXBOF-UHFFFAOYSA-N
XLogP2.33
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxy-3-pyridinyl)-2,6-dimethylpyran-4-one?
The IUPAC name of 3-(6-methoxy-3-pyridinyl)-2,6-dimethylpyran-4-one (CID 57479275) is 3-(6-methoxy-3-pyridinyl)-2,6-dimethylpyran-4-one.
What is the SMILES notation for 3-(6-methoxy-3-pyridinyl)-2,6-dimethylpyran-4-one?
The canonical SMILES for 3-(6-methoxy-3-pyridinyl)-2,6-dimethylpyran-4-one is COc1ccc(-c2c(C)oc(C)cc2=O)cn1.
What is the InChIKey of 3-(6-methoxy-3-pyridinyl)-2,6-dimethylpyran-4-one?
The InChIKey is FCPDKDVCIDXBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-8-6-11(15)13(9(2)17-8)10-4-5-12(16-3)14-7-10/h4-7H,1-3H3.
What are the key properties of 3-(6-methoxy-3-pyridinyl)-2,6-dimethylpyran-4-one?
3-(6-methoxy-3-pyridinyl)-2,6-dimethylpyran-4-one has a molecular weight of 231.25 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methoxy-3-pyridinyl)-2,6-dimethylpyran-4-one is sourced from PubChem (CID 57479275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).