6-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]-4,5-dihydropyridazine-3-carboxylic acid

C10H13F3N2O4 — CID 61491283

IUPAC6-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]-4,5-dihydropyridazine-3-carboxylic acid
SMILESO=C(O)C1=NN(CCCOCC(F)(F)F)C(=O)CC1
InChIInChI=1S/C10H13F3N2O4/c11-10(12,13)6-19-5-1-4-15-8(16)3-2-7(14-15)9(17)18/h1-6H2,(H,17,18)
InChIKeyCLHKDSCTTOEXPQ-UHFFFAOYSA-N
MW282.22 g/mol
LogP1.02
Rot. Bonds6

About 6-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]-4,5-dihydropyridazine-3-carboxylic acid

6-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]-4,5-dihydropyridazine-3-carboxylic acid (PubChem CID 61491283) has the molecular formula C10H13F3N2O4 and a molecular weight of 282.22 g/mol. Its IUPAC name is 6-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]-4,5-dihydropyridazine-3-carboxylic acid.

Molecular Properties

Compound Name6-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]-4,5-dihydropyridazine-3-carboxylic acid
PubChem CID61491283
Molecular FormulaC10H13F3N2O4
Molecular Weight282.22 g/mol
Exact Mass282.08
IUPAC Name6-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]-4,5-dihydropyridazine-3-carboxylic acid
SMILESO=C(O)C1=NN(CCCOCC(F)(F)F)C(=O)CC1
InChIInChI=1S/C10H13F3N2O4/c11-10(12,13)6-19-5-1-4-15-8(16)3-2-7(14-15)9(17)18/h1-6H2,(H,17,18)
InChIKeyCLHKDSCTTOEXPQ-UHFFFAOYSA-N
XLogP1.02
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.22
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]-4,5-dihydropyridazine-3-carboxylic acid?
The IUPAC name of 6-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]-4,5-dihydropyridazine-3-carboxylic acid (CID 61491283) is 6-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]-4,5-dihydropyridazine-3-carboxylic acid.
What is the SMILES notation for 6-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]-4,5-dihydropyridazine-3-carboxylic acid?
The canonical SMILES for 6-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]-4,5-dihydropyridazine-3-carboxylic acid is O=C(O)C1=NN(CCCOCC(F)(F)F)C(=O)CC1.
What is the InChIKey of 6-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]-4,5-dihydropyridazine-3-carboxylic acid?
The InChIKey is CLHKDSCTTOEXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O4/c11-10(12,13)6-19-5-1-4-15-8(16)3-2-7(14-15)9(17)18/h1-6H2,(H,17,18).
What are the key properties of 6-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]-4,5-dihydropyridazine-3-carboxylic acid?
6-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]-4,5-dihydropyridazine-3-carboxylic acid has a molecular weight of 282.22 g/mol, XLogP of 1.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]-4,5-dihydropyridazine-3-carboxylic acid is sourced from PubChem (CID 61491283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).