3-(3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpropanoic acid

C9H12N2O4 — CID 79629259

IUPAC3-(3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(Cn1[nH]c(=O)ccc1=O)C(=O)O
InChIInChI=1S/C9H12N2O4/c1-9(2,8(14)15)5-11-7(13)4-3-6(12)10-11/h3-4H,5H2,1-2H3,(H,10,12)(H,14,15)
InChIKeyQSTGMDVPPPRMMN-UHFFFAOYSA-N
MW212.21 g/mol
LogP-0.35
Rot. Bonds3

About 3-(3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpropanoic acid

3-(3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpropanoic acid (PubChem CID 79629259) has the molecular formula C9H12N2O4 and a molecular weight of 212.21 g/mol. Its IUPAC name is 3-(3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpropanoic acid
PubChem CID79629259
Molecular FormulaC9H12N2O4
Molecular Weight212.21 g/mol
Exact Mass212.08
IUPAC Name3-(3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(Cn1[nH]c(=O)ccc1=O)C(=O)O
InChIInChI=1S/C9H12N2O4/c1-9(2,8(14)15)5-11-7(13)4-3-6(12)10-11/h3-4H,5H2,1-2H3,(H,10,12)(H,14,15)
InChIKeyQSTGMDVPPPRMMN-UHFFFAOYSA-N
XLogP-0.35
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-Hydroxy-6-oxo-6H-pyridazin-1-yl)-propionic acid
CID 543990
2-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanoic acid
CID 103773353
3-[2-(2-Carboxyethyl)-2-[3-(2,5-dioxopyrrol-1-yl)propanoyl]hydrazinyl]propanoic acid
CID 118491595
3-(3,6-dioxo-1H-pyridazin-2-yl)propanoate
CID 7063753
methyl 3-(3,6-dioxo-1H-pyridazin-2-yl)propanoate
CID 17607782
ethyl 3-(3,6-dioxo-1H-pyridazin-2-yl)propanoate
CID 17607783
4-(3,6-dioxo-1H-pyridazin-2-yl)butanoic acid
CID 20119325
3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]propanoic acid
CID 43170623
3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]-2-methylpropanoic acid
CID 55008304
3-(3,6-dioxo-1H-pyridazin-2-yl)-2-methylpropanoic acid
CID 60773694
3-[tert-butyl-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]propanoic acid
CID 60825763
3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-propan-2-ylamino]propanoic acid
CID 60832424

Frequently Asked Questions

What is the IUPAC name of 3-(3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpropanoic acid (CID 79629259) is 3-(3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpropanoic acid is CC(C)(Cn1[nH]c(=O)ccc1=O)C(=O)O.
What is the InChIKey of 3-(3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpropanoic acid?
The InChIKey is QSTGMDVPPPRMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-9(2,8(14)15)5-11-7(13)4-3-6(12)10-11/h3-4H,5H2,1-2H3,(H,10,12)(H,14,15).
What are the key properties of 3-(3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpropanoic acid?
3-(3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpropanoic acid has a molecular weight of 212.21 g/mol, XLogP of -0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 79629259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).