3-(3-chloro-4-fluorophenoxy)-5,6-dimethylpyridazine-4-carbonitrile

C13H9ClFN3O — CID 31535314

IUPAC3-(3-chloro-4-fluorophenoxy)-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(Oc2ccc(F)c(Cl)c2)c(C#N)c1C
InChIInChI=1S/C13H9ClFN3O/c1-7-8(2)17-18-13(10(7)6-16)19-9-3-4-12(15)11(14)5-9/h3-5H,1-2H3
InChIKeyHWTAOWNSEAJVIK-UHFFFAOYSA-N
MW277.69 g/mol
LogP3.55
Rot. Bonds2

About 3-(3-chloro-4-fluorophenoxy)-5,6-dimethylpyridazine-4-carbonitrile

3-(3-chloro-4-fluorophenoxy)-5,6-dimethylpyridazine-4-carbonitrile (PubChem CID 31535314) has the molecular formula C13H9ClFN3O and a molecular weight of 277.69 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenoxy)-5,6-dimethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenoxy)-5,6-dimethylpyridazine-4-carbonitrile
PubChem CID31535314
Molecular FormulaC13H9ClFN3O
Molecular Weight277.69 g/mol
Exact Mass277.04
IUPAC Name3-(3-chloro-4-fluorophenoxy)-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(Oc2ccc(F)c(Cl)c2)c(C#N)c1C
InChIInChI=1S/C13H9ClFN3O/c1-7-8(2)17-18-13(10(7)6-16)19-9-3-4-12(15)11(14)5-9/h3-5H,1-2H3
InChIKeyHWTAOWNSEAJVIK-UHFFFAOYSA-N
XLogP3.55
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.69
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenoxy)-5,6-dimethylpyridazine-4-carbonitrile?
The IUPAC name of 3-(3-chloro-4-fluorophenoxy)-5,6-dimethylpyridazine-4-carbonitrile (CID 31535314) is 3-(3-chloro-4-fluorophenoxy)-5,6-dimethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-(3-chloro-4-fluorophenoxy)-5,6-dimethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-(3-chloro-4-fluorophenoxy)-5,6-dimethylpyridazine-4-carbonitrile is Cc1nnc(Oc2ccc(F)c(Cl)c2)c(C#N)c1C.
What is the InChIKey of 3-(3-chloro-4-fluorophenoxy)-5,6-dimethylpyridazine-4-carbonitrile?
The InChIKey is HWTAOWNSEAJVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFN3O/c1-7-8(2)17-18-13(10(7)6-16)19-9-3-4-12(15)11(14)5-9/h3-5H,1-2H3.
What are the key properties of 3-(3-chloro-4-fluorophenoxy)-5,6-dimethylpyridazine-4-carbonitrile?
3-(3-chloro-4-fluorophenoxy)-5,6-dimethylpyridazine-4-carbonitrile has a molecular weight of 277.69 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenoxy)-5,6-dimethylpyridazine-4-carbonitrile is sourced from PubChem (CID 31535314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).