2-[5-(4-fluorophenyl)-2-oxo-1H-pyrrol-3-ylidene]propanedinitrile

C13H6FN3O — CID 177256563

IUPAC2-[5-(4-fluorophenyl)-2-oxo-1H-pyrrol-3-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1C=C(c2ccc(F)cc2)NC1=O
InChIInChI=1S/C13H6FN3O/c14-10-3-1-8(2-4-10)12-5-11(13(18)17-12)9(6-15)7-16/h1-5H,(H,17,18)
InChIKeyZBIITZKFWPHDFB-UHFFFAOYSA-N
MW239.21 g/mol
LogP1.64
Rot. Bonds1

About 2-[5-(4-fluorophenyl)-2-oxo-1H-pyrrol-3-ylidene]propanedinitrile

2-[5-(4-fluorophenyl)-2-oxo-1H-pyrrol-3-ylidene]propanedinitrile (PubChem CID 177256563) has the molecular formula C13H6FN3O and a molecular weight of 239.21 g/mol. Its IUPAC name is 2-[5-(4-fluorophenyl)-2-oxo-1H-pyrrol-3-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[5-(4-fluorophenyl)-2-oxo-1H-pyrrol-3-ylidene]propanedinitrile
PubChem CID177256563
Molecular FormulaC13H6FN3O
Molecular Weight239.21 g/mol
Exact Mass239.05
IUPAC Name2-[5-(4-fluorophenyl)-2-oxo-1H-pyrrol-3-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1C=C(c2ccc(F)cc2)NC1=O
InChIInChI=1S/C13H6FN3O/c14-10-3-1-8(2-4-10)12-5-11(13(18)17-12)9(6-15)7-16/h1-5H,(H,17,18)
InChIKeyZBIITZKFWPHDFB-UHFFFAOYSA-N
XLogP1.64
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.21
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-fluorophenyl)-2-oxo-1H-pyrrol-3-ylidene]propanedinitrile?
The IUPAC name of 2-[5-(4-fluorophenyl)-2-oxo-1H-pyrrol-3-ylidene]propanedinitrile (CID 177256563) is 2-[5-(4-fluorophenyl)-2-oxo-1H-pyrrol-3-ylidene]propanedinitrile.
What is the SMILES notation for 2-[5-(4-fluorophenyl)-2-oxo-1H-pyrrol-3-ylidene]propanedinitrile?
The canonical SMILES for 2-[5-(4-fluorophenyl)-2-oxo-1H-pyrrol-3-ylidene]propanedinitrile is N#CC(C#N)=C1C=C(c2ccc(F)cc2)NC1=O.
What is the InChIKey of 2-[5-(4-fluorophenyl)-2-oxo-1H-pyrrol-3-ylidene]propanedinitrile?
The InChIKey is ZBIITZKFWPHDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6FN3O/c14-10-3-1-8(2-4-10)12-5-11(13(18)17-12)9(6-15)7-16/h1-5H,(H,17,18).
What are the key properties of 2-[5-(4-fluorophenyl)-2-oxo-1H-pyrrol-3-ylidene]propanedinitrile?
2-[5-(4-fluorophenyl)-2-oxo-1H-pyrrol-3-ylidene]propanedinitrile has a molecular weight of 239.21 g/mol, XLogP of 1.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-fluorophenyl)-2-oxo-1H-pyrrol-3-ylidene]propanedinitrile is sourced from PubChem (CID 177256563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).