2-(6-oxopyridazin-1-yl)butanedioic acid

C8H8N2O5 — CID 142764254

IUPAC2-(6-oxopyridazin-1-yl)butanedioic acid
SMILESO=C(O)CC(C(=O)O)n1ncccc1=O
InChIInChI=1S/C8H8N2O5/c11-6-2-1-3-9-10(6)5(8(14)15)4-7(12)13/h1-3,5H,4H2,(H,12,13)(H,14,15)
InChIKeyDWCNYTVMWUXFSH-UHFFFAOYSA-N
MW212.16 g/mol
LogP-0.66
Rot. Bonds4

About 2-(6-oxopyridazin-1-yl)butanedioic acid

2-(6-oxopyridazin-1-yl)butanedioic acid (PubChem CID 142764254) has the molecular formula C8H8N2O5 and a molecular weight of 212.16 g/mol. Its IUPAC name is 2-(6-oxopyridazin-1-yl)butanedioic acid.

Molecular Properties

Compound Name2-(6-oxopyridazin-1-yl)butanedioic acid
PubChem CID142764254
Molecular FormulaC8H8N2O5
Molecular Weight212.16 g/mol
Exact Mass212.04
IUPAC Name2-(6-oxopyridazin-1-yl)butanedioic acid
SMILESO=C(O)CC(C(=O)O)n1ncccc1=O
InChIInChI=1S/C8H8N2O5/c11-6-2-1-3-9-10(6)5(8(14)15)4-7(12)13/h1-3,5H,4H2,(H,12,13)(H,14,15)
InChIKeyDWCNYTVMWUXFSH-UHFFFAOYSA-N
XLogP-0.66
TPSA109.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.16
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6-oxopyridazin-1-yl)butanedioic acid?
The IUPAC name of 2-(6-oxopyridazin-1-yl)butanedioic acid (CID 142764254) is 2-(6-oxopyridazin-1-yl)butanedioic acid.
What is the SMILES notation for 2-(6-oxopyridazin-1-yl)butanedioic acid?
The canonical SMILES for 2-(6-oxopyridazin-1-yl)butanedioic acid is O=C(O)CC(C(=O)O)n1ncccc1=O.
What is the InChIKey of 2-(6-oxopyridazin-1-yl)butanedioic acid?
The InChIKey is DWCNYTVMWUXFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O5/c11-6-2-1-3-9-10(6)5(8(14)15)4-7(12)13/h1-3,5H,4H2,(H,12,13)(H,14,15).
What are the key properties of 2-(6-oxopyridazin-1-yl)butanedioic acid?
2-(6-oxopyridazin-1-yl)butanedioic acid has a molecular weight of 212.16 g/mol, XLogP of -0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-oxopyridazin-1-yl)butanedioic acid is sourced from PubChem (CID 142764254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).