2-[(E)-4-methoxy-3-methylbut-2-enyl]-6-methyl-4-(trifluoromethyl)pyridazin-3-one

C12H15F3N2O2 — CID 167929184

IUPAC2-[(E)-4-methoxy-3-methylbut-2-enyl]-6-methyl-4-(trifluoromethyl)pyridazin-3-one
SMILESCOC/C(C)=C/Cn1nc(C)cc(C(F)(F)F)c1=O
InChIInChI=1S/C12H15F3N2O2/c1-8(7-19-3)4-5-17-11(18)10(12(13,14)15)6-9(2)16-17/h4,6H,5,7H2,1-3H3/b8-4+
InChIKeyDLJUPNMKBORULA-XBXARRHUSA-N
MW276.26 g/mol
LogP2.16
Rot. Bonds4

About 2-[(E)-4-methoxy-3-methylbut-2-enyl]-6-methyl-4-(trifluoromethyl)pyridazin-3-one

2-[(E)-4-methoxy-3-methylbut-2-enyl]-6-methyl-4-(trifluoromethyl)pyridazin-3-one (PubChem CID 167929184) has the molecular formula C12H15F3N2O2 and a molecular weight of 276.26 g/mol. Its IUPAC name is 2-[(E)-4-methoxy-3-methylbut-2-enyl]-6-methyl-4-(trifluoromethyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[(E)-4-methoxy-3-methylbut-2-enyl]-6-methyl-4-(trifluoromethyl)pyridazin-3-one
PubChem CID167929184
Molecular FormulaC12H15F3N2O2
Molecular Weight276.26 g/mol
Exact Mass276.11
IUPAC Name2-[(E)-4-methoxy-3-methylbut-2-enyl]-6-methyl-4-(trifluoromethyl)pyridazin-3-one
SMILESCOC/C(C)=C/Cn1nc(C)cc(C(F)(F)F)c1=O
InChIInChI=1S/C12H15F3N2O2/c1-8(7-19-3)4-5-17-11(18)10(12(13,14)15)6-9(2)16-17/h4,6H,5,7H2,1-3H3/b8-4+
InChIKeyDLJUPNMKBORULA-XBXARRHUSA-N
XLogP2.16
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 52.16
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-[(E)-4-methoxy-3-methylbut-2-enyl]-6-methyl-4-(trifluoromethyl)pyridazin-3-one?
The IUPAC name of 2-[(E)-4-methoxy-3-methylbut-2-enyl]-6-methyl-4-(trifluoromethyl)pyridazin-3-one (CID 167929184) is 2-[(E)-4-methoxy-3-methylbut-2-enyl]-6-methyl-4-(trifluoromethyl)pyridazin-3-one.
What is the SMILES notation for 2-[(E)-4-methoxy-3-methylbut-2-enyl]-6-methyl-4-(trifluoromethyl)pyridazin-3-one?
The canonical SMILES for 2-[(E)-4-methoxy-3-methylbut-2-enyl]-6-methyl-4-(trifluoromethyl)pyridazin-3-one is COC/C(C)=C/Cn1nc(C)cc(C(F)(F)F)c1=O.
What is the InChIKey of 2-[(E)-4-methoxy-3-methylbut-2-enyl]-6-methyl-4-(trifluoromethyl)pyridazin-3-one?
The InChIKey is DLJUPNMKBORULA-XBXARRHUSA-N. The full InChI is InChI=1S/C12H15F3N2O2/c1-8(7-19-3)4-5-17-11(18)10(12(13,14)15)6-9(2)16-17/h4,6H,5,7H2,1-3H3/b8-4+.
What are the key properties of 2-[(E)-4-methoxy-3-methylbut-2-enyl]-6-methyl-4-(trifluoromethyl)pyridazin-3-one?
2-[(E)-4-methoxy-3-methylbut-2-enyl]-6-methyl-4-(trifluoromethyl)pyridazin-3-one has a molecular weight of 276.26 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-methoxy-3-methylbut-2-enyl]-6-methyl-4-(trifluoromethyl)pyridazin-3-one is sourced from PubChem (CID 167929184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).