2-[2-(4-fluorophenoxy)ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile

C15H14FN3O2 — CID 8538007

IUPAC2-[2-(4-fluorophenoxy)ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
SMILESCc1nn(CCOc2ccc(F)cc2)c(=O)c(C#N)c1C
InChIInChI=1S/C15H14FN3O2/c1-10-11(2)18-19(15(20)14(10)9-17)7-8-21-13-5-3-12(16)4-6-13/h3-6H,7-8H2,1-2H3
InChIKeyFWTAJSSMCCJIDE-UHFFFAOYSA-N
MW287.29 g/mol
LogP1.95
Rot. Bonds4

About 2-[2-(4-fluorophenoxy)ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile

2-[2-(4-fluorophenoxy)ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile (PubChem CID 8538007) has the molecular formula C15H14FN3O2 and a molecular weight of 287.29 g/mol. Its IUPAC name is 2-[2-(4-fluorophenoxy)ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile.

Molecular Properties

Compound Name2-[2-(4-fluorophenoxy)ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
PubChem CID8538007
Molecular FormulaC15H14FN3O2
Molecular Weight287.29 g/mol
Exact Mass287.11
IUPAC Name2-[2-(4-fluorophenoxy)ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
SMILESCc1nn(CCOc2ccc(F)cc2)c(=O)c(C#N)c1C
InChIInChI=1S/C15H14FN3O2/c1-10-11(2)18-19(15(20)14(10)9-17)7-8-21-13-5-3-12(16)4-6-13/h3-6H,7-8H2,1-2H3
InChIKeyFWTAJSSMCCJIDE-UHFFFAOYSA-N
XLogP1.95
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenoxy)ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
The IUPAC name of 2-[2-(4-fluorophenoxy)ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile (CID 8538007) is 2-[2-(4-fluorophenoxy)ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile.
What is the SMILES notation for 2-[2-(4-fluorophenoxy)ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
The canonical SMILES for 2-[2-(4-fluorophenoxy)ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile is Cc1nn(CCOc2ccc(F)cc2)c(=O)c(C#N)c1C.
What is the InChIKey of 2-[2-(4-fluorophenoxy)ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
The InChIKey is FWTAJSSMCCJIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O2/c1-10-11(2)18-19(15(20)14(10)9-17)7-8-21-13-5-3-12(16)4-6-13/h3-6H,7-8H2,1-2H3.
What are the key properties of 2-[2-(4-fluorophenoxy)ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
2-[2-(4-fluorophenoxy)ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile has a molecular weight of 287.29 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenoxy)ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile is sourced from PubChem (CID 8538007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).