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

C6H5N3O — CID 82442046

IUPAC2-(6-oxo-1H-pyridazin-3-yl)acetonitrile
SMILESN#CCc1ccc(=O)[nH]n1
InChIInChI=1S/C6H5N3O/c7-4-3-5-1-2-6(10)9-8-5/h1-2H,3H2,(H,9,10)
InChIKeyXYNKXVHCQCQHRK-UHFFFAOYSA-N
MW135.13 g/mol
LogP-0.16
Rot. Bonds1

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

2-(6-oxo-1H-pyridazin-3-yl)acetonitrile (PubChem CID 82442046) has the molecular formula C6H5N3O and a molecular weight of 135.13 g/mol. Its IUPAC name is 2-(6-oxo-1H-pyridazin-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(6-oxo-1H-pyridazin-3-yl)acetonitrile
PubChem CID82442046
Molecular FormulaC6H5N3O
Molecular Weight135.13 g/mol
Exact Mass135.04
IUPAC Name2-(6-oxo-1H-pyridazin-3-yl)acetonitrile
SMILESN#CCc1ccc(=O)[nH]n1
InChIInChI=1S/C6H5N3O/c7-4-3-5-1-2-6(10)9-8-5/h1-2H,3H2,(H,9,10)
InChIKeyXYNKXVHCQCQHRK-UHFFFAOYSA-N
XLogP-0.16
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.13
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(6-oxo-1H-pyridazin-3-yl)acetonitrile?
The IUPAC name of 2-(6-oxo-1H-pyridazin-3-yl)acetonitrile (CID 82442046) is 2-(6-oxo-1H-pyridazin-3-yl)acetonitrile.
What is the SMILES notation for 2-(6-oxo-1H-pyridazin-3-yl)acetonitrile?
The canonical SMILES for 2-(6-oxo-1H-pyridazin-3-yl)acetonitrile is N#CCc1ccc(=O)[nH]n1.
What is the InChIKey of 2-(6-oxo-1H-pyridazin-3-yl)acetonitrile?
The InChIKey is XYNKXVHCQCQHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3O/c7-4-3-5-1-2-6(10)9-8-5/h1-2H,3H2,(H,9,10).
What are the key properties of 2-(6-oxo-1H-pyridazin-3-yl)acetonitrile?
2-(6-oxo-1H-pyridazin-3-yl)acetonitrile has a molecular weight of 135.13 g/mol, XLogP of -0.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-oxo-1H-pyridazin-3-yl)acetonitrile is sourced from PubChem (CID 82442046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).