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

C10H14N2O4 — CID 63270727

IUPAC3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-methylpropanoic acid
SMILESCc1c(C)c(=O)n(CC(C)C(=O)O)[nH]c1=O
InChIInChI=1S/C10H14N2O4/c1-5(10(15)16)4-12-9(14)7(3)6(2)8(13)11-12/h5H,4H2,1-3H3,(H,11,13)(H,15,16)
InChIKeyDXBCRVHDUAXIIR-UHFFFAOYSA-N
MW226.23 g/mol
LogP-0.13
Rot. Bonds3

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

3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-methylpropanoic acid (PubChem CID 63270727) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-methylpropanoic acid
PubChem CID63270727
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Name3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-methylpropanoic acid
SMILESCc1c(C)c(=O)n(CC(C)C(=O)O)[nH]c1=O
InChIInChI=1S/C10H14N2O4/c1-5(10(15)16)4-12-9(14)7(3)6(2)8(13)11-12/h5H,4H2,1-3H3,(H,11,13)(H,15,16)
InChIKeyDXBCRVHDUAXIIR-UHFFFAOYSA-N
XLogP-0.13
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-methylpropanoic acid (CID 63270727) is 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-methylpropanoic acid is Cc1c(C)c(=O)n(CC(C)C(=O)O)[nH]c1=O.
What is the InChIKey of 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-methylpropanoic acid?
The InChIKey is DXBCRVHDUAXIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-5(10(15)16)4-12-9(14)7(3)6(2)8(13)11-12/h5H,4H2,1-3H3,(H,11,13)(H,15,16).
What are the key properties of 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-methylpropanoic acid?
3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-methylpropanoic acid has a molecular weight of 226.23 g/mol, XLogP of -0.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-methylpropanoic acid is sourced from PubChem (CID 63270727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).