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

C14H18F3N2O5+ — CID 154674130

IUPACmethyl 1-(3-methoxy-3-oxopropyl)pyridazin-1-ium-4-carboxylate;3,3,3-trifluoro-2-methoxyprop-1-ene
SMILESC=C(OC)C(F)(F)F.COC(=O)CC[n+]1ccc(C(=O)OC)cn1
InChIInChI=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;
InChIKeyQTNQQMUEPLKDRQ-UHFFFAOYSA-N
MW351.30 g/mol
LogP1.43
Rot. Bonds5

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 Namemethyl 1-(3-methoxy-3-oxopropyl)pyridazin-1-ium-4-carboxylate;3,3,3-trifluoro-2-methoxyprop-1-ene
PubChem CID154674130
Molecular FormulaC14H18F3N2O5+
Molecular Weight351.30 g/mol
Exact Mass351.12
IUPAC Namemethyl 1-(3-methoxy-3-oxopropyl)pyridazin-1-ium-4-carboxylate;3,3,3-trifluoro-2-methoxyprop-1-ene
SMILESC=C(OC)C(F)(F)F.COC(=O)CC[n+]1ccc(C(=O)OC)cn1
InChIInChI=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;
InChIKeyQTNQQMUEPLKDRQ-UHFFFAOYSA-N
XLogP1.43
TPSA78.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.30
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(Dimethylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;3,3,3-trifluoro-2-methoxyprop-1-ene
CID 153586254
1-(2,2,2-Trifluoroethyl)pyridazin-1-ium-4-carboxylic acid
CID 154674080
1-[2-(Methylsulfamoyl)ethyl]pyridazin-1-ium-4-carboxylic acid;3,3,3-trifluoro-2-methoxyprop-1-ene
CID 154674108
1-(3-Carboxypropyl)pyridazin-1-ium-4-carboxylic acid;1,1,1-trifluoro-2-methoxyethane
CID 154674143
2-(2,2-Difluoroethyl)pyridazin-2-ium-4-carboxylic acid
CID 154674164
1-(2-Methylsulfonylethyl)pyridazin-1-ium-4-carboxylic acid;3,3,3-trifluoro-2-methoxyprop-1-ene
CID 154674165
Methyl 1-[2-(methanesulfonamido)-2-oxoethyl]pyridazin-1-ium-4-carboxylate;2,2,2-trifluoroacetate
CID 154674169
1-[3-(Methylamino)-3-oxopropyl]pyridazin-1-ium-4-carboxylic acid;3,3,3-trifluoro-2-methoxyprop-1-ene
CID 154674183
1-[3-(Dimethylamino)-3-oxopropyl]pyridazin-1-ium-4-carboxylic acid;3,3,3-trifluoro-2-methoxyprop-1-ene
CID 154674187
1-[3-(Methylamino)-3-oxopropyl]pyridazin-1-ium-4-carboxylic acid;2,2,2-trifluoroacetate
CID 154674191
1-(2-Methoxyethyl)pyridazin-1-ium-4-carboxylic acid;trifluoro(methoxysulfanyl)methane
CID 154674209
Methyl 1-(2-methoxyethyl)pyridazin-1-ium-4-carboxylate;trifluoromethanesulfonate
CID 155046629

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).