5-fluoro-4-(5-fluoro-3-methyl-6-oxopyridazin-1-yl)-2-methoxybenzonitrile

C13H9F2N3O2 — CID 20578804

IUPAC5-fluoro-4-(5-fluoro-3-methyl-6-oxopyridazin-1-yl)-2-methoxybenzonitrile
SMILESCOc1cc(-n2nc(C)cc(F)c2=O)c(F)cc1C#N
InChIInChI=1S/C13H9F2N3O2/c1-7-3-10(15)13(19)18(17-7)11-5-12(20-2)8(6-16)4-9(11)14/h3-5H,1-2H3
InChIKeyASSWRXRODAEJDV-UHFFFAOYSA-N
MW277.23 g/mol
LogP1.70
Rot. Bonds2

About 5-fluoro-4-(5-fluoro-3-methyl-6-oxopyridazin-1-yl)-2-methoxybenzonitrile

5-fluoro-4-(5-fluoro-3-methyl-6-oxopyridazin-1-yl)-2-methoxybenzonitrile (PubChem CID 20578804) has the molecular formula C13H9F2N3O2 and a molecular weight of 277.23 g/mol. Its IUPAC name is 5-fluoro-4-(5-fluoro-3-methyl-6-oxopyridazin-1-yl)-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-fluoro-4-(5-fluoro-3-methyl-6-oxopyridazin-1-yl)-2-methoxybenzonitrile
PubChem CID20578804
Molecular FormulaC13H9F2N3O2
Molecular Weight277.23 g/mol
Exact Mass277.07
IUPAC Name5-fluoro-4-(5-fluoro-3-methyl-6-oxopyridazin-1-yl)-2-methoxybenzonitrile
SMILESCOc1cc(-n2nc(C)cc(F)c2=O)c(F)cc1C#N
InChIInChI=1S/C13H9F2N3O2/c1-7-3-10(15)13(19)18(17-7)11-5-12(20-2)8(6-16)4-9(11)14/h3-5H,1-2H3
InChIKeyASSWRXRODAEJDV-UHFFFAOYSA-N
XLogP1.70
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.23
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(5-fluoro-3-methyl-6-oxopyridazin-1-yl)-2-methoxybenzonitrile?
The IUPAC name of 5-fluoro-4-(5-fluoro-3-methyl-6-oxopyridazin-1-yl)-2-methoxybenzonitrile (CID 20578804) is 5-fluoro-4-(5-fluoro-3-methyl-6-oxopyridazin-1-yl)-2-methoxybenzonitrile.
What is the SMILES notation for 5-fluoro-4-(5-fluoro-3-methyl-6-oxopyridazin-1-yl)-2-methoxybenzonitrile?
The canonical SMILES for 5-fluoro-4-(5-fluoro-3-methyl-6-oxopyridazin-1-yl)-2-methoxybenzonitrile is COc1cc(-n2nc(C)cc(F)c2=O)c(F)cc1C#N.
What is the InChIKey of 5-fluoro-4-(5-fluoro-3-methyl-6-oxopyridazin-1-yl)-2-methoxybenzonitrile?
The InChIKey is ASSWRXRODAEJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2N3O2/c1-7-3-10(15)13(19)18(17-7)11-5-12(20-2)8(6-16)4-9(11)14/h3-5H,1-2H3.
What are the key properties of 5-fluoro-4-(5-fluoro-3-methyl-6-oxopyridazin-1-yl)-2-methoxybenzonitrile?
5-fluoro-4-(5-fluoro-3-methyl-6-oxopyridazin-1-yl)-2-methoxybenzonitrile has a molecular weight of 277.23 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(5-fluoro-3-methyl-6-oxopyridazin-1-yl)-2-methoxybenzonitrile is sourced from PubChem (CID 20578804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).