4-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]butanenitrile

C9H8F3N3O — CID 84589526

IUPAC4-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]butanenitrile
SMILESN#CCCCn1nc(C(F)(F)F)ccc1=O
InChIInChI=1S/C9H8F3N3O/c10-9(11,12)7-3-4-8(16)15(14-7)6-2-1-5-13/h3-4H,1-2,6H2
InChIKeyGNTYVHQKFLRKGD-UHFFFAOYSA-N
MW231.18 g/mol
LogP1.57
Rot. Bonds3

About 4-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]butanenitrile

4-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]butanenitrile (PubChem CID 84589526) has the molecular formula C9H8F3N3O and a molecular weight of 231.18 g/mol. Its IUPAC name is 4-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]butanenitrile
PubChem CID84589526
Molecular FormulaC9H8F3N3O
Molecular Weight231.18 g/mol
Exact Mass231.06
IUPAC Name4-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]butanenitrile
SMILESN#CCCCn1nc(C(F)(F)F)ccc1=O
InChIInChI=1S/C9H8F3N3O/c10-9(11,12)7-3-4-8(16)15(14-7)6-2-1-5-13/h3-4H,1-2,6H2
InChIKeyGNTYVHQKFLRKGD-UHFFFAOYSA-N
XLogP1.57
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.18
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]butanenitrile?
The IUPAC name of 4-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]butanenitrile (CID 84589526) is 4-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]butanenitrile.
What is the SMILES notation for 4-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]butanenitrile?
The canonical SMILES for 4-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]butanenitrile is N#CCCCn1nc(C(F)(F)F)ccc1=O.
What is the InChIKey of 4-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]butanenitrile?
The InChIKey is GNTYVHQKFLRKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N3O/c10-9(11,12)7-3-4-8(16)15(14-7)6-2-1-5-13/h3-4H,1-2,6H2.
What are the key properties of 4-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]butanenitrile?
4-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]butanenitrile has a molecular weight of 231.18 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]butanenitrile is sourced from PubChem (CID 84589526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).