5-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-1,2-oxazole-3-carboxylic acid

C11H11N3O5 — CID 63271169

IUPAC5-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-1,2-oxazole-3-carboxylic acid
SMILESCc1c(C)c(=O)n(Cc2cc(C(=O)O)no2)[nH]c1=O
InChIInChI=1S/C11H11N3O5/c1-5-6(2)10(16)14(12-9(5)15)4-7-3-8(11(17)18)13-19-7/h3H,4H2,1-2H3,(H,12,15)(H,17,18)
InChIKeyUMLFMMOGXVTMEE-UHFFFAOYSA-N
MW265.22 g/mol
LogP-0.11
Rot. Bonds3

About 5-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-1,2-oxazole-3-carboxylic acid

5-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 63271169) has the molecular formula C11H11N3O5 and a molecular weight of 265.22 g/mol. Its IUPAC name is 5-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-1,2-oxazole-3-carboxylic acid
PubChem CID63271169
Molecular FormulaC11H11N3O5
Molecular Weight265.22 g/mol
Exact Mass265.07
IUPAC Name5-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-1,2-oxazole-3-carboxylic acid
SMILESCc1c(C)c(=O)n(Cc2cc(C(=O)O)no2)[nH]c1=O
InChIInChI=1S/C11H11N3O5/c1-5-6(2)10(16)14(12-9(5)15)4-7-3-8(11(17)18)13-19-7/h3H,4H2,1-2H3,(H,12,15)(H,17,18)
InChIKeyUMLFMMOGXVTMEE-UHFFFAOYSA-N
XLogP-0.11
TPSA118.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.22
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-1,2-oxazole-3-carboxylic acid (CID 63271169) is 5-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-1,2-oxazole-3-carboxylic acid is Cc1c(C)c(=O)n(Cc2cc(C(=O)O)no2)[nH]c1=O.
What is the InChIKey of 5-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is UMLFMMOGXVTMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O5/c1-5-6(2)10(16)14(12-9(5)15)4-7-3-8(11(17)18)13-19-7/h3H,4H2,1-2H3,(H,12,15)(H,17,18).
What are the key properties of 5-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-1,2-oxazole-3-carboxylic acid?
5-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 265.22 g/mol, XLogP of -0.11, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 63271169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).