3-methoxy-2-(4-methyl-6-oxopyridazin-1-yl)propanoic acid

C9H12N2O4 — CID 106548405

IUPAC3-methoxy-2-(4-methyl-6-oxopyridazin-1-yl)propanoic acid
SMILESCOCC(C(=O)O)n1ncc(C)cc1=O
InChIInChI=1S/C9H12N2O4/c1-6-3-8(12)11(10-4-6)7(5-15-2)9(13)14/h3-4,7H,5H2,1-2H3,(H,13,14)
InChIKeyWHFGJGWKDWTXBL-UHFFFAOYSA-N
MW212.21 g/mol
LogP-0.18
Rot. Bonds4

About 3-methoxy-2-(4-methyl-6-oxopyridazin-1-yl)propanoic acid

3-methoxy-2-(4-methyl-6-oxopyridazin-1-yl)propanoic acid (PubChem CID 106548405) has the molecular formula C9H12N2O4 and a molecular weight of 212.21 g/mol. Its IUPAC name is 3-methoxy-2-(4-methyl-6-oxopyridazin-1-yl)propanoic acid.

Molecular Properties

Compound Name3-methoxy-2-(4-methyl-6-oxopyridazin-1-yl)propanoic acid
PubChem CID106548405
Molecular FormulaC9H12N2O4
Molecular Weight212.21 g/mol
Exact Mass212.08
IUPAC Name3-methoxy-2-(4-methyl-6-oxopyridazin-1-yl)propanoic acid
SMILESCOCC(C(=O)O)n1ncc(C)cc1=O
InChIInChI=1S/C9H12N2O4/c1-6-3-8(12)11(10-4-6)7(5-15-2)9(13)14/h3-4,7H,5H2,1-2H3,(H,13,14)
InChIKeyWHFGJGWKDWTXBL-UHFFFAOYSA-N
XLogP-0.18
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[4-methyl-6-oxopyridazin-1(6H)-yl]propanoate
CID 66939398
2-(4-Methyl-6-oxopyridazin-1-yl)butanoic acid
CID 66939422
2-(4-Methyl-6-oxopyridazin-1-yl)propanoic acid
CID 69081059
ethyl [4-methyl-6-oxopyridazin-1(6H)-yl]acetate
CID 77231410
3-Methoxy-2-methyl-2-(6-oxopyridazin-1-yl)propanoic acid
CID 82239547
Methyl 2-(4-methyl-6-oxopyridazin-1-yl)propanoate
CID 106548464
(2S)-2-(4-methyl-6-oxopyridazin-1-yl)propanoic acid
CID 107427809
(2R)-2-(4-methyl-6-oxopyridazin-1-yl)propanoic acid
CID 107427810
methyl (2R)-2-(4-methyl-6-oxopyridazin-1-yl)propanoate
CID 107427811
methyl (2S)-2-(4-methyl-6-oxopyridazin-1-yl)propanoate
CID 107427812
ethyl (2R)-2-(4-methyl-6-oxopyridazin-1-yl)propanoate
CID 124563538
ethyl (2S)-2-(4-methyl-6-oxopyridazin-1-yl)propanoate
CID 124563539

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-(4-methyl-6-oxopyridazin-1-yl)propanoic acid?
The IUPAC name of 3-methoxy-2-(4-methyl-6-oxopyridazin-1-yl)propanoic acid (CID 106548405) is 3-methoxy-2-(4-methyl-6-oxopyridazin-1-yl)propanoic acid.
What is the SMILES notation for 3-methoxy-2-(4-methyl-6-oxopyridazin-1-yl)propanoic acid?
The canonical SMILES for 3-methoxy-2-(4-methyl-6-oxopyridazin-1-yl)propanoic acid is COCC(C(=O)O)n1ncc(C)cc1=O.
What is the InChIKey of 3-methoxy-2-(4-methyl-6-oxopyridazin-1-yl)propanoic acid?
The InChIKey is WHFGJGWKDWTXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-6-3-8(12)11(10-4-6)7(5-15-2)9(13)14/h3-4,7H,5H2,1-2H3,(H,13,14).
What are the key properties of 3-methoxy-2-(4-methyl-6-oxopyridazin-1-yl)propanoic acid?
3-methoxy-2-(4-methyl-6-oxopyridazin-1-yl)propanoic acid has a molecular weight of 212.21 g/mol, XLogP of -0.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-(4-methyl-6-oxopyridazin-1-yl)propanoic acid is sourced from PubChem (CID 106548405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).