1-(3-carboxypropyl)pyridazin-1-ium-4-carboxylic acid;1,1,1-trifluoro-2-methoxyethane

C12H16F3N2O5+ — CID 154674143

IUPAC1-(3-carboxypropyl)pyridazin-1-ium-4-carboxylic acid;1,1,1-trifluoro-2-methoxyethane
SMILESCOCC(F)(F)F.O=C(O)CCC[n+]1ccc(C(=O)O)cn1
InChIInChI=1S/C9H10N2O4.C3H5F3O/c12-8(13)2-1-4-11-5-3-7(6-10-11)9(14)15;1-7-2-3(4,5)6/h3,5-6H,1-2,4H2,(H-,12,13,14,15);2H2,1H3/p+1
InChIKeyQSXDKZXIVKKEOV-UHFFFAOYSA-O
MW325.26 g/mol
LogP1.13
Rot. Bonds6

About 1-(3-carboxypropyl)pyridazin-1-ium-4-carboxylic acid;1,1,1-trifluoro-2-methoxyethane

1-(3-carboxypropyl)pyridazin-1-ium-4-carboxylic acid;1,1,1-trifluoro-2-methoxyethane (PubChem CID 154674143) has the molecular formula C12H16F3N2O5+ and a molecular weight of 325.26 g/mol. Its IUPAC name is 1-(3-carboxypropyl)pyridazin-1-ium-4-carboxylic acid;1,1,1-trifluoro-2-methoxyethane.

Molecular Properties

Compound Name1-(3-carboxypropyl)pyridazin-1-ium-4-carboxylic acid;1,1,1-trifluoro-2-methoxyethane
PubChem CID154674143
Molecular FormulaC12H16F3N2O5+
Molecular Weight325.26 g/mol
Exact Mass325.10
IUPAC Name1-(3-carboxypropyl)pyridazin-1-ium-4-carboxylic acid;1,1,1-trifluoro-2-methoxyethane
SMILESCOCC(F)(F)F.O=C(O)CCC[n+]1ccc(C(=O)O)cn1
InChIInChI=1S/C9H10N2O4.C3H5F3O/c12-8(13)2-1-4-11-5-3-7(6-10-11)9(14)15;1-7-2-3(4,5)6/h3,5-6H,1-2,4H2,(H-,12,13,14,15);2H2,1H3/p+1
InChIKeyQSXDKZXIVKKEOV-UHFFFAOYSA-O
XLogP1.13
TPSA100.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.26
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-carboxypropyl)pyridazin-1-ium-4-carboxylic acid;1,1,1-trifluoro-2-methoxyethane?
The IUPAC name of 1-(3-carboxypropyl)pyridazin-1-ium-4-carboxylic acid;1,1,1-trifluoro-2-methoxyethane (CID 154674143) is 1-(3-carboxypropyl)pyridazin-1-ium-4-carboxylic acid;1,1,1-trifluoro-2-methoxyethane.
What is the SMILES notation for 1-(3-carboxypropyl)pyridazin-1-ium-4-carboxylic acid;1,1,1-trifluoro-2-methoxyethane?
The canonical SMILES for 1-(3-carboxypropyl)pyridazin-1-ium-4-carboxylic acid;1,1,1-trifluoro-2-methoxyethane is COCC(F)(F)F.O=C(O)CCC[n+]1ccc(C(=O)O)cn1.
What is the InChIKey of 1-(3-carboxypropyl)pyridazin-1-ium-4-carboxylic acid;1,1,1-trifluoro-2-methoxyethane?
The InChIKey is QSXDKZXIVKKEOV-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H10N2O4.C3H5F3O/c12-8(13)2-1-4-11-5-3-7(6-10-11)9(14)15;1-7-2-3(4,5)6/h3,5-6H,1-2,4H2,(H-,12,13,14,15);2H2,1H3/p+1.
What are the key properties of 1-(3-carboxypropyl)pyridazin-1-ium-4-carboxylic acid;1,1,1-trifluoro-2-methoxyethane?
1-(3-carboxypropyl)pyridazin-1-ium-4-carboxylic acid;1,1,1-trifluoro-2-methoxyethane has a molecular weight of 325.26 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-carboxypropyl)pyridazin-1-ium-4-carboxylic acid;1,1,1-trifluoro-2-methoxyethane is sourced from PubChem (CID 154674143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).