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

C10H8F3N3O — CID 100676064

IUPAC2-[6-oxo-1-prop-2-enyl-5-(trifluoromethyl)pyridazin-3-yl]acetonitrile
SMILESC=CCn1nc(CC#N)cc(C(F)(F)F)c1=O
InChIInChI=1S/C10H8F3N3O/c1-2-5-16-9(17)8(10(11,12)13)6-7(15-16)3-4-14/h2,6H,1,3,5H2
InChIKeyGLPZLAURKKDETC-UHFFFAOYSA-N
MW243.19 g/mol
LogP1.51
Rot. Bonds3

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

2-[6-oxo-1-prop-2-enyl-5-(trifluoromethyl)pyridazin-3-yl]acetonitrile (PubChem CID 100676064) has the molecular formula C10H8F3N3O and a molecular weight of 243.19 g/mol. Its IUPAC name is 2-[6-oxo-1-prop-2-enyl-5-(trifluoromethyl)pyridazin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[6-oxo-1-prop-2-enyl-5-(trifluoromethyl)pyridazin-3-yl]acetonitrile
PubChem CID100676064
Molecular FormulaC10H8F3N3O
Molecular Weight243.19 g/mol
Exact Mass243.06
IUPAC Name2-[6-oxo-1-prop-2-enyl-5-(trifluoromethyl)pyridazin-3-yl]acetonitrile
SMILESC=CCn1nc(CC#N)cc(C(F)(F)F)c1=O
InChIInChI=1S/C10H8F3N3O/c1-2-5-16-9(17)8(10(11,12)13)6-7(15-16)3-4-14/h2,6H,1,3,5H2
InChIKeyGLPZLAURKKDETC-UHFFFAOYSA-N
XLogP1.51
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.19
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-oxo-1-prop-2-enyl-5-(trifluoromethyl)pyridazin-3-yl]acetonitrile?
The IUPAC name of 2-[6-oxo-1-prop-2-enyl-5-(trifluoromethyl)pyridazin-3-yl]acetonitrile (CID 100676064) is 2-[6-oxo-1-prop-2-enyl-5-(trifluoromethyl)pyridazin-3-yl]acetonitrile.
What is the SMILES notation for 2-[6-oxo-1-prop-2-enyl-5-(trifluoromethyl)pyridazin-3-yl]acetonitrile?
The canonical SMILES for 2-[6-oxo-1-prop-2-enyl-5-(trifluoromethyl)pyridazin-3-yl]acetonitrile is C=CCn1nc(CC#N)cc(C(F)(F)F)c1=O.
What is the InChIKey of 2-[6-oxo-1-prop-2-enyl-5-(trifluoromethyl)pyridazin-3-yl]acetonitrile?
The InChIKey is GLPZLAURKKDETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3O/c1-2-5-16-9(17)8(10(11,12)13)6-7(15-16)3-4-14/h2,6H,1,3,5H2.
What are the key properties of 2-[6-oxo-1-prop-2-enyl-5-(trifluoromethyl)pyridazin-3-yl]acetonitrile?
2-[6-oxo-1-prop-2-enyl-5-(trifluoromethyl)pyridazin-3-yl]acetonitrile has a molecular weight of 243.19 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-oxo-1-prop-2-enyl-5-(trifluoromethyl)pyridazin-3-yl]acetonitrile is sourced from PubChem (CID 100676064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).