2,5-difluoro-4-(3-methyl-6-oxopyridazin-1-yl)benzonitrile

C12H7F2N3O — CID 22235223

IUPAC2,5-difluoro-4-(3-methyl-6-oxopyridazin-1-yl)benzonitrile
SMILESCc1ccc(=O)n(-c2cc(F)c(C#N)cc2F)n1
InChIInChI=1S/C12H7F2N3O/c1-7-2-3-12(18)17(16-7)11-5-9(13)8(6-15)4-10(11)14/h2-5H,1H3
InChIKeyJUCGPPMHJLIFHO-UHFFFAOYSA-N
MW247.20 g/mol
LogP1.69
Rot. Bonds1

About 2,5-difluoro-4-(3-methyl-6-oxopyridazin-1-yl)benzonitrile

2,5-difluoro-4-(3-methyl-6-oxopyridazin-1-yl)benzonitrile (PubChem CID 22235223) has the molecular formula C12H7F2N3O and a molecular weight of 247.20 g/mol. Its IUPAC name is 2,5-difluoro-4-(3-methyl-6-oxopyridazin-1-yl)benzonitrile.

Molecular Properties

Compound Name2,5-difluoro-4-(3-methyl-6-oxopyridazin-1-yl)benzonitrile
PubChem CID22235223
Molecular FormulaC12H7F2N3O
Molecular Weight247.20 g/mol
Exact Mass247.06
IUPAC Name2,5-difluoro-4-(3-methyl-6-oxopyridazin-1-yl)benzonitrile
SMILESCc1ccc(=O)n(-c2cc(F)c(C#N)cc2F)n1
InChIInChI=1S/C12H7F2N3O/c1-7-2-3-12(18)17(16-7)11-5-9(13)8(6-15)4-10(11)14/h2-5H,1H3
InChIKeyJUCGPPMHJLIFHO-UHFFFAOYSA-N
XLogP1.69
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.20
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4-(3-methyl-6-oxopyridazin-1-yl)benzonitrile?
The IUPAC name of 2,5-difluoro-4-(3-methyl-6-oxopyridazin-1-yl)benzonitrile (CID 22235223) is 2,5-difluoro-4-(3-methyl-6-oxopyridazin-1-yl)benzonitrile.
What is the SMILES notation for 2,5-difluoro-4-(3-methyl-6-oxopyridazin-1-yl)benzonitrile?
The canonical SMILES for 2,5-difluoro-4-(3-methyl-6-oxopyridazin-1-yl)benzonitrile is Cc1ccc(=O)n(-c2cc(F)c(C#N)cc2F)n1.
What is the InChIKey of 2,5-difluoro-4-(3-methyl-6-oxopyridazin-1-yl)benzonitrile?
The InChIKey is JUCGPPMHJLIFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F2N3O/c1-7-2-3-12(18)17(16-7)11-5-9(13)8(6-15)4-10(11)14/h2-5H,1H3.
What are the key properties of 2,5-difluoro-4-(3-methyl-6-oxopyridazin-1-yl)benzonitrile?
2,5-difluoro-4-(3-methyl-6-oxopyridazin-1-yl)benzonitrile has a molecular weight of 247.20 g/mol, XLogP of 1.69, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-4-(3-methyl-6-oxopyridazin-1-yl)benzonitrile is sourced from PubChem (CID 22235223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).