1-(5-fluoro-2-pyridinyl)-3-(2-methylfuran-3-yl)propane-1,3-dione

C13H10FNO3 — CID 83120325

IUPAC1-(5-fluoro-2-pyridinyl)-3-(2-methylfuran-3-yl)propane-1,3-dione
SMILESCc1occc1C(=O)CC(=O)c1ccc(F)cn1
InChIInChI=1S/C13H10FNO3/c1-8-10(4-5-18-8)12(16)6-13(17)11-3-2-9(14)7-15-11/h2-5,7H,6H2,1H3
InChIKeyTTZLOURPTHUZDK-UHFFFAOYSA-N
MW247.23 g/mol
LogP2.58
Rot. Bonds4

About 1-(5-fluoro-2-pyridinyl)-3-(2-methylfuran-3-yl)propane-1,3-dione

1-(5-fluoro-2-pyridinyl)-3-(2-methylfuran-3-yl)propane-1,3-dione (PubChem CID 83120325) has the molecular formula C13H10FNO3 and a molecular weight of 247.23 g/mol. Its IUPAC name is 1-(5-fluoro-2-pyridinyl)-3-(2-methylfuran-3-yl)propane-1,3-dione.

Molecular Properties

Compound Name1-(5-fluoro-2-pyridinyl)-3-(2-methylfuran-3-yl)propane-1,3-dione
PubChem CID83120325
Molecular FormulaC13H10FNO3
Molecular Weight247.23 g/mol
Exact Mass247.06
IUPAC Name1-(5-fluoro-2-pyridinyl)-3-(2-methylfuran-3-yl)propane-1,3-dione
SMILESCc1occc1C(=O)CC(=O)c1ccc(F)cn1
InChIInChI=1S/C13H10FNO3/c1-8-10(4-5-18-8)12(16)6-13(17)11-3-2-9(14)7-15-11/h2-5,7H,6H2,1H3
InChIKeyTTZLOURPTHUZDK-UHFFFAOYSA-N
XLogP2.58
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.23
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2-pyridinyl)-3-(2-methylfuran-3-yl)propane-1,3-dione?
The IUPAC name of 1-(5-fluoro-2-pyridinyl)-3-(2-methylfuran-3-yl)propane-1,3-dione (CID 83120325) is 1-(5-fluoro-2-pyridinyl)-3-(2-methylfuran-3-yl)propane-1,3-dione.
What is the SMILES notation for 1-(5-fluoro-2-pyridinyl)-3-(2-methylfuran-3-yl)propane-1,3-dione?
The canonical SMILES for 1-(5-fluoro-2-pyridinyl)-3-(2-methylfuran-3-yl)propane-1,3-dione is Cc1occc1C(=O)CC(=O)c1ccc(F)cn1.
What is the InChIKey of 1-(5-fluoro-2-pyridinyl)-3-(2-methylfuran-3-yl)propane-1,3-dione?
The InChIKey is TTZLOURPTHUZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FNO3/c1-8-10(4-5-18-8)12(16)6-13(17)11-3-2-9(14)7-15-11/h2-5,7H,6H2,1H3.
What are the key properties of 1-(5-fluoro-2-pyridinyl)-3-(2-methylfuran-3-yl)propane-1,3-dione?
1-(5-fluoro-2-pyridinyl)-3-(2-methylfuran-3-yl)propane-1,3-dione has a molecular weight of 247.23 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2-pyridinyl)-3-(2-methylfuran-3-yl)propane-1,3-dione is sourced from PubChem (CID 83120325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).