3,3,3-trifluoro-2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]propanenitrile

C9H8F3N3O2 — CID 103368214

IUPAC3,3,3-trifluoro-2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]propanenitrile
SMILESCOc1ccc(=O)n(CC(C#N)C(F)(F)F)n1
InChIInChI=1S/C9H8F3N3O2/c1-17-7-2-3-8(16)15(14-7)5-6(4-13)9(10,11)12/h2-3,6H,5H2,1H3
InChIKeyDWNFDWKGASTJJZ-UHFFFAOYSA-N
MW247.18 g/mol
LogP0.95
Rot. Bonds3

About 3,3,3-trifluoro-2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]propanenitrile

3,3,3-trifluoro-2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]propanenitrile (PubChem CID 103368214) has the molecular formula C9H8F3N3O2 and a molecular weight of 247.18 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]propanenitrile
PubChem CID103368214
Molecular FormulaC9H8F3N3O2
Molecular Weight247.18 g/mol
Exact Mass247.06
IUPAC Name3,3,3-trifluoro-2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]propanenitrile
SMILESCOc1ccc(=O)n(CC(C#N)C(F)(F)F)n1
InChIInChI=1S/C9H8F3N3O2/c1-17-7-2-3-8(16)15(14-7)5-6(4-13)9(10,11)12/h2-3,6H,5H2,1H3
InChIKeyDWNFDWKGASTJJZ-UHFFFAOYSA-N
XLogP0.95
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.18
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(Aminomethyl)-3,3,3-trifluoropropyl]-6-methoxypyridazin-3-one
CID 113807420
2-(2,2-Difluoroethyl)-6-methoxypyridazin-3-one
CID 130627801
2-(2-Cyanoethyl)-2,3-dihydro-6-methoxy-3-oxopyridazine
CID 587495
6-Methoxy-2-propylpyridazin-3-one
CID 131085900
3-(3-Methoxy-6-oxopyridazin-1-yl)-2-methylpropanenitrile
CID 105061772
4-(3-Methoxy-6-oxopyridazin-1-yl)-2,2-dimethylbutanenitrile
CID 105061775
4-(3-Methoxy-6-oxopyridazin-1-yl)butanenitrile
CID 105061787
5-(3-Methoxy-6-oxopyridazin-1-yl)pentanenitrile
CID 105061788
6-Methoxy-2-(2-methylpropyl)pyridazin-3-one
CID 127011377
2-(Cyclopropylmethyl)-6-methoxypyridazin-3-one
CID 131154223

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]propanenitrile (CID 103368214) is 3,3,3-trifluoro-2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]propanenitrile is COc1ccc(=O)n(CC(C#N)C(F)(F)F)n1.
What is the InChIKey of 3,3,3-trifluoro-2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]propanenitrile?
The InChIKey is DWNFDWKGASTJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N3O2/c1-17-7-2-3-8(16)15(14-7)5-6(4-13)9(10,11)12/h2-3,6H,5H2,1H3.
What are the key properties of 3,3,3-trifluoro-2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]propanenitrile?
3,3,3-trifluoro-2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]propanenitrile has a molecular weight of 247.18 g/mol, XLogP of 0.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]propanenitrile is sourced from PubChem (CID 103368214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).