3-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]propanenitrile

C13H10FN3O — CID 2810534

IUPAC3-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]propanenitrile
SMILESN#CCCn1nc(-c2ccc(F)cc2)ccc1=O
InChIInChI=1S/C13H10FN3O/c14-11-4-2-10(3-5-11)12-6-7-13(18)17(16-12)9-1-8-15/h2-7H,1,9H2
InChIKeyDIUYQLFOJVJPMC-UHFFFAOYSA-N
MW243.24 g/mol
LogP1.96
Rot. Bonds3

About 3-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]propanenitrile

3-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]propanenitrile (PubChem CID 2810534) has the molecular formula C13H10FN3O and a molecular weight of 243.24 g/mol. Its IUPAC name is 3-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]propanenitrile
PubChem CID2810534
Molecular FormulaC13H10FN3O
Molecular Weight243.24 g/mol
Exact Mass243.08
IUPAC Name3-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]propanenitrile
SMILESN#CCCn1nc(-c2ccc(F)cc2)ccc1=O
InChIInChI=1S/C13H10FN3O/c14-11-4-2-10(3-5-11)12-6-7-13(18)17(16-12)9-1-8-15/h2-7H,1,9H2
InChIKeyDIUYQLFOJVJPMC-UHFFFAOYSA-N
XLogP1.96
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.24
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]propanenitrile?
The IUPAC name of 3-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]propanenitrile (CID 2810534) is 3-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]propanenitrile?
The canonical SMILES for 3-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]propanenitrile is N#CCCn1nc(-c2ccc(F)cc2)ccc1=O.
What is the InChIKey of 3-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]propanenitrile?
The InChIKey is DIUYQLFOJVJPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3O/c14-11-4-2-10(3-5-11)12-6-7-13(18)17(16-12)9-1-8-15/h2-7H,1,9H2.
What are the key properties of 3-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]propanenitrile?
3-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]propanenitrile has a molecular weight of 243.24 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]propanenitrile is sourced from PubChem (CID 2810534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).