2-[3-methyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]acetonitrile

C8H6F3N3O — CID 86775702

IUPAC2-[3-methyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]acetonitrile
SMILESCc1cc(C(F)(F)F)c(=O)n(CC#N)n1
InChIInChI=1S/C8H6F3N3O/c1-5-4-6(8(9,10)11)7(15)14(13-5)3-2-12/h4H,3H2,1H3
InChIKeyUAYABCSXBNHJOT-UHFFFAOYSA-N
MW217.15 g/mol
LogP1.09
Rot. Bonds1

About 2-[3-methyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]acetonitrile

2-[3-methyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]acetonitrile (PubChem CID 86775702) has the molecular formula C8H6F3N3O and a molecular weight of 217.15 g/mol. Its IUPAC name is 2-[3-methyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-methyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]acetonitrile
PubChem CID86775702
Molecular FormulaC8H6F3N3O
Molecular Weight217.15 g/mol
Exact Mass217.05
IUPAC Name2-[3-methyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]acetonitrile
SMILESCc1cc(C(F)(F)F)c(=O)n(CC#N)n1
InChIInChI=1S/C8H6F3N3O/c1-5-4-6(8(9,10)11)7(15)14(13-5)3-2-12/h4H,3H2,1H3
InChIKeyUAYABCSXBNHJOT-UHFFFAOYSA-N
XLogP1.09
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.15
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]acetonitrile?
The IUPAC name of 2-[3-methyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]acetonitrile (CID 86775702) is 2-[3-methyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[3-methyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]acetonitrile?
The canonical SMILES for 2-[3-methyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]acetonitrile is Cc1cc(C(F)(F)F)c(=O)n(CC#N)n1.
What is the InChIKey of 2-[3-methyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]acetonitrile?
The InChIKey is UAYABCSXBNHJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3N3O/c1-5-4-6(8(9,10)11)7(15)14(13-5)3-2-12/h4H,3H2,1H3.
What are the key properties of 2-[3-methyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]acetonitrile?
2-[3-methyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]acetonitrile has a molecular weight of 217.15 g/mol, XLogP of 1.09, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]acetonitrile is sourced from PubChem (CID 86775702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).