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

C11H8N2O4 — CID 3114520

IUPAC3-(3,6-dioxo-1H-pyridazin-2-yl)benzoic acid
SMILESO=C(O)c1cccc(-n2[nH]c(=O)ccc2=O)c1
InChIInChI=1S/C11H8N2O4/c14-9-4-5-10(15)13(12-9)8-3-1-2-7(6-8)11(16)17/h1-6H,(H,12,14)(H,16,17)
InChIKeyHSOJCESKSZGRMS-UHFFFAOYSA-N
MW232.20 g/mol
LogP0.22
Rot. Bonds2

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

3-(3,6-dioxo-1H-pyridazin-2-yl)benzoic acid (PubChem CID 3114520) has the molecular formula C11H8N2O4 and a molecular weight of 232.20 g/mol. Its IUPAC name is 3-(3,6-dioxo-1H-pyridazin-2-yl)benzoic acid.

Molecular Properties

Compound Name3-(3,6-dioxo-1H-pyridazin-2-yl)benzoic acid
PubChem CID3114520
Molecular FormulaC11H8N2O4
Molecular Weight232.20 g/mol
Exact Mass232.05
IUPAC Name3-(3,6-dioxo-1H-pyridazin-2-yl)benzoic acid
SMILESO=C(O)c1cccc(-n2[nH]c(=O)ccc2=O)c1
InChIInChI=1S/C11H8N2O4/c14-9-4-5-10(15)13(12-9)8-3-1-2-7(6-8)11(16)17/h1-6H,(H,12,14)(H,16,17)
InChIKeyHSOJCESKSZGRMS-UHFFFAOYSA-N
XLogP0.22
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.20
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,6-dioxo-1H-pyridazin-2-yl)benzoic acid?
The IUPAC name of 3-(3,6-dioxo-1H-pyridazin-2-yl)benzoic acid (CID 3114520) is 3-(3,6-dioxo-1H-pyridazin-2-yl)benzoic acid.
What is the SMILES notation for 3-(3,6-dioxo-1H-pyridazin-2-yl)benzoic acid?
The canonical SMILES for 3-(3,6-dioxo-1H-pyridazin-2-yl)benzoic acid is O=C(O)c1cccc(-n2[nH]c(=O)ccc2=O)c1.
What is the InChIKey of 3-(3,6-dioxo-1H-pyridazin-2-yl)benzoic acid?
The InChIKey is HSOJCESKSZGRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O4/c14-9-4-5-10(15)13(12-9)8-3-1-2-7(6-8)11(16)17/h1-6H,(H,12,14)(H,16,17).
What are the key properties of 3-(3,6-dioxo-1H-pyridazin-2-yl)benzoic acid?
3-(3,6-dioxo-1H-pyridazin-2-yl)benzoic acid has a molecular weight of 232.20 g/mol, XLogP of 0.22, 2 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)benzoic acid is sourced from PubChem (CID 3114520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).