3-[(3-fluorophenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one

C13H10FNO3 — CID 135500638

IUPAC3-[(3-fluorophenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(/C=N/c2cccc(F)c2)c(=O)o1
InChIInChI=1S/C13H10FNO3/c1-8-5-12(16)11(13(17)18-8)7-15-10-4-2-3-9(14)6-10/h2-7,16H,1H3/b15-7+
InChIKeyAXOCSEMSSYXLEP-VIZOYTHASA-N
MW247.23 g/mol
LogP2.54
Rot. Bonds2

About 3-[(3-fluorophenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one

3-[(3-fluorophenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one (PubChem CID 135500638) has the molecular formula C13H10FNO3 and a molecular weight of 247.23 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-[(3-fluorophenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one
PubChem CID135500638
Molecular FormulaC13H10FNO3
Molecular Weight247.23 g/mol
Exact Mass247.06
IUPAC Name3-[(3-fluorophenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(/C=N/c2cccc(F)c2)c(=O)o1
InChIInChI=1S/C13H10FNO3/c1-8-5-12(16)11(13(17)18-8)7-15-10-4-2-3-9(14)6-10/h2-7,16H,1H3/b15-7+
InChIKeyAXOCSEMSSYXLEP-VIZOYTHASA-N
XLogP2.54
TPSA62.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.23
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3-[(3-fluorophenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one (CID 135500638) is 3-[(3-fluorophenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 3-[(3-fluorophenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3-[(3-fluorophenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one is Cc1cc(O)c(/C=N/c2cccc(F)c2)c(=O)o1.
What is the InChIKey of 3-[(3-fluorophenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one?
The InChIKey is AXOCSEMSSYXLEP-VIZOYTHASA-N. The full InChI is InChI=1S/C13H10FNO3/c1-8-5-12(16)11(13(17)18-8)7-15-10-4-2-3-9(14)6-10/h2-7,16H,1H3/b15-7+.
What are the key properties of 3-[(3-fluorophenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one?
3-[(3-fluorophenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one has a molecular weight of 247.23 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 135500638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).