4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)butanoic acid

C10H14N2O4 — CID 63271349

IUPAC4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)butanoic acid
SMILESCc1c(C)c(=O)n(CCCC(=O)O)[nH]c1=O
InChIInChI=1S/C10H14N2O4/c1-6-7(2)10(16)12(11-9(6)15)5-3-4-8(13)14/h3-5H2,1-2H3,(H,11,15)(H,13,14)
InChIKeyDFCBIOHYDPDBKN-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.02
Rot. Bonds4

About 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)butanoic acid

4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)butanoic acid (PubChem CID 63271349) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)butanoic acid.

Molecular Properties

Compound Name4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)butanoic acid
PubChem CID63271349
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Name4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)butanoic acid
SMILESCc1c(C)c(=O)n(CCCC(=O)O)[nH]c1=O
InChIInChI=1S/C10H14N2O4/c1-6-7(2)10(16)12(11-9(6)15)5-3-4-8(13)14/h3-5H2,1-2H3,(H,11,15)(H,13,14)
InChIKeyDFCBIOHYDPDBKN-UHFFFAOYSA-N
XLogP0.02
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-Amino-4-methyl-6-oxo-2,3-dihydropyridin-5-yl)acetic acid
CID 141116671
4-(3,6-dioxo-1H-pyridazin-2-yl)butanoic acid
CID 20119325
3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-methylpropanoic acid
CID 63270727
3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoic acid
CID 63271170
5-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)pentanoic acid
CID 63271261
methyl 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)butanoate
CID 63271350
6-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)hexanoic acid
CID 64298389
4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylbutanoic acid
CID 65247645
4-(3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylbutanoic acid
CID 65248241
2-[1-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]cyclopropyl]acetic acid
CID 65496549
3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpropanoic acid
CID 79629867
4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxybutanoic acid
CID 82777780

Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)butanoic acid?
The IUPAC name of 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)butanoic acid (CID 63271349) is 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)butanoic acid.
What is the SMILES notation for 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)butanoic acid?
The canonical SMILES for 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)butanoic acid is Cc1c(C)c(=O)n(CCCC(=O)O)[nH]c1=O.
What is the InChIKey of 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)butanoic acid?
The InChIKey is DFCBIOHYDPDBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-6-7(2)10(16)12(11-9(6)15)5-3-4-8(13)14/h3-5H2,1-2H3,(H,11,15)(H,13,14).
What are the key properties of 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)butanoic acid?
4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)butanoic acid has a molecular weight of 226.23 g/mol, XLogP of 0.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)butanoic acid is sourced from PubChem (CID 63271349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).