Methyl 1-(3-methoxy-3-oxopropyl)pyridazin-1-ium-4-carboxylate;3,3,3-trifluoro-2-methoxyprop-1-ene

C₁₄H₁₈F₃N₂O₅+ — CID 154674130

About Methyl 1-(3-methoxy-3-oxopropyl)pyridazin-1-ium-4-carboxylate;3,3,3-trifluoro-2-methoxyprop-1-ene

Methyl 1-(3-methoxy-3-oxopropyl)pyridazin-1-ium-4-carboxylate;3,3,3-trifluoro-2-methoxyprop-1-ene (PubChem CID 154674130) has the molecular formula C₁₄H₁₈F₃N₂O₅+ and a molecular weight of 351.30 g/mol. Its IUPAC name is methyl 1-(3-methoxy-3-oxopropyl)pyridazin-1-ium-4-carboxylate;3,3,3-trifluoro-2-methoxyprop-1-ene.

Molecular Properties

• Compound Name: Methyl 1-(3-methoxy-3-oxopropyl)pyridazin-1-ium-4-carboxylate;3,3,3-trifluoro-2-methoxyprop-1-ene
• PubChem CID: 154674130
• Molecular Formula: C₁₄H₁₈F₃N₂O₅+
• Molecular Weight: 351.30 g/mol
• Exact Mass: 351.12
• IUPAC Name: methyl 1-(3-methoxy-3-oxopropyl)pyridazin-1-ium-4-carboxylate;3,3,3-trifluoro-2-methoxyprop-1-ene
• SMILES: C=C(OC)C(F)(F)F.COC(=O)CC[n+]1ccc(C(=O)OC)cn1
• InChI: InChI=1S/C10H13N2O4.C4H5F3O/c1-15-9(13)4-6-12-5-3-8(7-11-12)10(14)16-2;1-3(8-2)4(5,6)7/h3,5,7H,4,6H2,1-2H3;1H2,2H3/q+1
• InChIKey: QTNQQMUEPLKDRQ-UHFFFAOYSA-N
• XLogP: 1.43
• TPSA: 78.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	351.30
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methyl 1-(3-methoxy-3-oxopropyl)pyridazin-1-ium-4-carboxylate;3,3,3-trifluoro-2-methoxyprop-1-ene?

The IUPAC name of Methyl 1-(3-methoxy-3-oxopropyl)pyridazin-1-ium-4-carboxylate;3,3,3-trifluoro-2-methoxyprop-1-ene (CID 154674130) is methyl 1-(3-methoxy-3-oxopropyl)pyridazin-1-ium-4-carboxylate;3,3,3-trifluoro-2-methoxyprop-1-ene.

What is the SMILES notation for Methyl 1-(3-methoxy-3-oxopropyl)pyridazin-1-ium-4-carboxylate;3,3,3-trifluoro-2-methoxyprop-1-ene?

The canonical SMILES for Methyl 1-(3-methoxy-3-oxopropyl)pyridazin-1-ium-4-carboxylate;3,3,3-trifluoro-2-methoxyprop-1-ene is C=C(OC)C(F)(F)F.COC(=O)CC[n+]1ccc(C(=O)OC)cn1.

What is the InChIKey of Methyl 1-(3-methoxy-3-oxopropyl)pyridazin-1-ium-4-carboxylate;3,3,3-trifluoro-2-methoxyprop-1-ene?

The InChIKey is QTNQQMUEPLKDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N2O4.C4H5F3O/c1-15-9(13)4-6-12-5-3-8(7-11-12)10(14)16-2;1-3(8-2)4(5,6)7/h3,5,7H,4,6H2,1-2H3;1H2,2H3/q+1;.

What are the key properties of Methyl 1-(3-methoxy-3-oxopropyl)pyridazin-1-ium-4-carboxylate;3,3,3-trifluoro-2-methoxyprop-1-ene?

Methyl 1-(3-methoxy-3-oxopropyl)pyridazin-1-ium-4-carboxylate;3,3,3-trifluoro-2-methoxyprop-1-ene has a molecular weight of 351.30 g/mol, XLogP of 1.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 1-(3-methoxy-3-oxopropyl)pyridazin-1-ium-4-carboxylate;3,3,3-trifluoro-2-methoxyprop-1-ene is sourced from PubChem (CID 154674130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154674130 — identifiers, structure, computed properties (public domain)

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