3,3,3-trifluoro-2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]propanoic acid

C9H9F3N2O4 — CID 105061557

IUPAC3,3,3-trifluoro-2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]propanoic acid
SMILESCOc1ccc(=O)n(CC(C(=O)O)C(F)(F)F)n1
InChIInChI=1S/C9H9F3N2O4/c1-18-6-2-3-7(15)14(13-6)4-5(8(16)17)9(10,11)12/h2-3,5H,4H2,1H3,(H,16,17)
InChIKeyRTWRBMCTSYAHOI-UHFFFAOYSA-N
MW266.17 g/mol
LogP0.51
Rot. Bonds4

About 3,3,3-trifluoro-2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]propanoic acid

3,3,3-trifluoro-2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]propanoic acid (PubChem CID 105061557) has the molecular formula C9H9F3N2O4 and a molecular weight of 266.17 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]propanoic acid
PubChem CID105061557
Molecular FormulaC9H9F3N2O4
Molecular Weight266.17 g/mol
Exact Mass266.05
IUPAC Name3,3,3-trifluoro-2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]propanoic acid
SMILESCOc1ccc(=O)n(CC(C(=O)O)C(F)(F)F)n1
InChIInChI=1S/C9H9F3N2O4/c1-18-6-2-3-7(15)14(13-6)4-5(8(16)17)9(10,11)12/h2-3,5H,4H2,1H3,(H,16,17)
InChIKeyRTWRBMCTSYAHOI-UHFFFAOYSA-N
XLogP0.51
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.17
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-Methoxy-6-oxopyridazin-1-yl)propanoic acid
CID 105061538
Ethyl 3-(3-methoxy-6-oxopyridazin-1-yl)propanoate
CID 105061550
Methyl 3-(3-methoxy-6-oxopyridazin-1-yl)propanoate
CID 105061559
2-[(3-Methoxy-6-oxopyridazin-1-yl)methyl]prop-2-enoic acid
CID 105061563
(Z)-4-(3-methoxy-6-oxopyridazin-1-yl)-2-methylbut-2-enoic acid
CID 105061565
3-(3-Methoxy-6-oxopyridazin-1-yl)-2-methylpropanoic acid
CID 105061573
Methyl 3-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylpropanoate
CID 105061584
3-(3-Methoxy-6-oxopyridazin-1-yl)-2,2-dimethylpropanoic acid
CID 105061585

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]propanoic acid (CID 105061557) is 3,3,3-trifluoro-2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]propanoic acid is COc1ccc(=O)n(CC(C(=O)O)C(F)(F)F)n1.
What is the InChIKey of 3,3,3-trifluoro-2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]propanoic acid?
The InChIKey is RTWRBMCTSYAHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O4/c1-18-6-2-3-7(15)14(13-6)4-5(8(16)17)9(10,11)12/h2-3,5H,4H2,1H3,(H,16,17).
What are the key properties of 3,3,3-trifluoro-2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]propanoic acid?
3,3,3-trifluoro-2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]propanoic acid has a molecular weight of 266.17 g/mol, XLogP of 0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]propanoic acid is sourced from PubChem (CID 105061557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).