(6-oxo-1H-pyridazin-3-yl) 2-oxoacetate

C6H4N2O4 — CID 22987122

IUPAC(6-oxo-1H-pyridazin-3-yl) 2-oxoacetate
SMILESO=CC(=O)Oc1ccc(=O)[nH]n1
InChIInChI=1S/C6H4N2O4/c9-3-6(11)12-5-2-1-4(10)7-8-5/h1-3H,(H,7,10)
InChIKeyLGDFFQDKHDLWCU-UHFFFAOYSA-N
MW168.11 g/mol
LogP-1.13
Rot. Bonds2

About (6-oxo-1H-pyridazin-3-yl) 2-oxoacetate

(6-oxo-1H-pyridazin-3-yl) 2-oxoacetate (PubChem CID 22987122) has the molecular formula C6H4N2O4 and a molecular weight of 168.11 g/mol. Its IUPAC name is (6-oxo-1H-pyridazin-3-yl) 2-oxoacetate.

Molecular Properties

Compound Name(6-oxo-1H-pyridazin-3-yl) 2-oxoacetate
PubChem CID22987122
Molecular FormulaC6H4N2O4
Molecular Weight168.11 g/mol
Exact Mass168.02
IUPAC Name(6-oxo-1H-pyridazin-3-yl) 2-oxoacetate
SMILESO=CC(=O)Oc1ccc(=O)[nH]n1
InChIInChI=1S/C6H4N2O4/c9-3-6(11)12-5-2-1-4(10)7-8-5/h1-3H,(H,7,10)
InChIKeyLGDFFQDKHDLWCU-UHFFFAOYSA-N
XLogP-1.13
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.11
LogP ≤ 5-1.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-oxo-1H-pyridazin-3-yl) 2-oxoacetate?
The IUPAC name of (6-oxo-1H-pyridazin-3-yl) 2-oxoacetate (CID 22987122) is (6-oxo-1H-pyridazin-3-yl) 2-oxoacetate.
What is the SMILES notation for (6-oxo-1H-pyridazin-3-yl) 2-oxoacetate?
The canonical SMILES for (6-oxo-1H-pyridazin-3-yl) 2-oxoacetate is O=CC(=O)Oc1ccc(=O)[nH]n1.
What is the InChIKey of (6-oxo-1H-pyridazin-3-yl) 2-oxoacetate?
The InChIKey is LGDFFQDKHDLWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2O4/c9-3-6(11)12-5-2-1-4(10)7-8-5/h1-3H,(H,7,10).
What are the key properties of (6-oxo-1H-pyridazin-3-yl) 2-oxoacetate?
(6-oxo-1H-pyridazin-3-yl) 2-oxoacetate has a molecular weight of 168.11 g/mol, XLogP of -1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-oxo-1H-pyridazin-3-yl) 2-oxoacetate is sourced from PubChem (CID 22987122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).