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

C12H9FN2O2 — CID 91329633

IUPAC1-[3-(6-(18F)fluoro-3-pyridinyl)prop-2-enyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CC=Cc1ccc([18F])nc1
InChIInChI=1S/C12H9FN2O2/c13-10-4-3-9(8-14-10)2-1-7-15-11(16)5-6-12(15)17/h1-6,8H,7H2/i13-1
InChIKeyRJIWMIVNNDUFML-HSGWXFLFSA-N
MW231.22 g/mol
LogP1.16
Rot. Bonds3

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

1-[3-(6-(18F)fluoro-3-pyridinyl)prop-2-enyl]pyrrole-2,5-dione (PubChem CID 91329633) has the molecular formula C12H9FN2O2 and a molecular weight of 231.22 g/mol. Its IUPAC name is 1-[3-(6-(18F)fluoro-3-pyridinyl)prop-2-enyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[3-(6-(18F)fluoro-3-pyridinyl)prop-2-enyl]pyrrole-2,5-dione
PubChem CID91329633
Molecular FormulaC12H9FN2O2
Molecular Weight231.22 g/mol
Exact Mass231.07
IUPAC Name1-[3-(6-(18F)fluoro-3-pyridinyl)prop-2-enyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CC=Cc1ccc([18F])nc1
InChIInChI=1S/C12H9FN2O2/c13-10-4-3-9(8-14-10)2-1-7-15-11(16)5-6-12(15)17/h1-6,8H,7H2/i13-1
InChIKeyRJIWMIVNNDUFML-HSGWXFLFSA-N
XLogP1.16
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.22
LogP ≤ 51.16
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(6-(18F)fluoro-3-pyridinyl)prop-2-enyl]pyrrole-2,5-dione?
The IUPAC name of 1-[3-(6-(18F)fluoro-3-pyridinyl)prop-2-enyl]pyrrole-2,5-dione (CID 91329633) is 1-[3-(6-(18F)fluoro-3-pyridinyl)prop-2-enyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[3-(6-(18F)fluoro-3-pyridinyl)prop-2-enyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[3-(6-(18F)fluoro-3-pyridinyl)prop-2-enyl]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-enyl]pyrrole-2,5-dione?
The InChIKey is RJIWMIVNNDUFML-HSGWXFLFSA-N. The full InChI is InChI=1S/C12H9FN2O2/c13-10-4-3-9(8-14-10)2-1-7-15-11(16)5-6-12(15)17/h1-6,8H,7H2/i13-1.
What are the key properties of 1-[3-(6-(18F)fluoro-3-pyridinyl)prop-2-enyl]pyrrole-2,5-dione?
1-[3-(6-(18F)fluoro-3-pyridinyl)prop-2-enyl]pyrrole-2,5-dione has a molecular weight of 231.22 g/mol, XLogP of 1.16, 3 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-enyl]pyrrole-2,5-dione is sourced from PubChem (CID 91329633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).