1-[3-(6-(18F)fluoro-3-pyridinyl)prop-2-ynyl]pyrrole-2,5-dione

C12H7FN2O2 — CID 10421334

IUPAC1-[3-(6-(18F)fluoro-3-pyridinyl)prop-2-ynyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CC#Cc1ccc([18F])nc1
InChIInChI=1S/C12H7FN2O2/c13-10-4-3-9(8-14-10)2-1-7-15-11(16)5-6-12(15)17/h3-6,8H,7H2/i13-1
InChIKeyGHUUYJUJNITCKN-HSGWXFLFSA-N
MW229.20 g/mol
LogP0.50
Rot. Bonds1

About 1-[3-(6-(18F)fluoro-3-pyridinyl)prop-2-ynyl]pyrrole-2,5-dione

1-[3-(6-(18F)fluoro-3-pyridinyl)prop-2-ynyl]pyrrole-2,5-dione (PubChem CID 10421334) has the molecular formula C12H7FN2O2 and a molecular weight of 229.20 g/mol. Its IUPAC name is 1-[3-(6-(18F)fluoro-3-pyridinyl)prop-2-ynyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[3-(6-(18F)fluoro-3-pyridinyl)prop-2-ynyl]pyrrole-2,5-dione
PubChem CID10421334
Molecular FormulaC12H7FN2O2
Molecular Weight229.20 g/mol
Exact Mass229.05
IUPAC Name1-[3-(6-(18F)fluoro-3-pyridinyl)prop-2-ynyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CC#Cc1ccc([18F])nc1
InChIInChI=1S/C12H7FN2O2/c13-10-4-3-9(8-14-10)2-1-7-15-11(16)5-6-12(15)17/h3-6,8H,7H2/i13-1
InChIKeyGHUUYJUJNITCKN-HSGWXFLFSA-N
XLogP0.50
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.20
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(6-(18F)fluoro-3-pyridinyl)prop-2-ynyl]pyrrole-2,5-dione?
The IUPAC name of 1-[3-(6-(18F)fluoro-3-pyridinyl)prop-2-ynyl]pyrrole-2,5-dione (CID 10421334) is 1-[3-(6-(18F)fluoro-3-pyridinyl)prop-2-ynyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[3-(6-(18F)fluoro-3-pyridinyl)prop-2-ynyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[3-(6-(18F)fluoro-3-pyridinyl)prop-2-ynyl]pyrrole-2,5-dione is O=C1C=CC(=O)N1CC#Cc1ccc([18F])nc1.
What is the InChIKey of 1-[3-(6-(18F)fluoro-3-pyridinyl)prop-2-ynyl]pyrrole-2,5-dione?
The InChIKey is GHUUYJUJNITCKN-HSGWXFLFSA-N. The full InChI is InChI=1S/C12H7FN2O2/c13-10-4-3-9(8-14-10)2-1-7-15-11(16)5-6-12(15)17/h3-6,8H,7H2/i13-1.
What are the key properties of 1-[3-(6-(18F)fluoro-3-pyridinyl)prop-2-ynyl]pyrrole-2,5-dione?
1-[3-(6-(18F)fluoro-3-pyridinyl)prop-2-ynyl]pyrrole-2,5-dione has a molecular weight of 229.20 g/mol, XLogP of 0.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6-(18F)fluoro-3-pyridinyl)prop-2-ynyl]pyrrole-2,5-dione is sourced from PubChem (CID 10421334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).