3-(3-methyl-6-oxopyridazin-1-yl)propanenitrile

C8H9N3O — CID 12758417

IUPAC3-(3-methyl-6-oxopyridazin-1-yl)propanenitrile
SMILESCc1ccc(=O)n(CCC#N)n1
InChIInChI=1S/C8H9N3O/c1-7-3-4-8(12)11(10-7)6-2-5-9/h3-4H,2,6H2,1H3
InChIKeyQLVGGQQWDZDUPT-UHFFFAOYSA-N
MW163.18 g/mol
LogP0.47
Rot. Bonds2

About 3-(3-methyl-6-oxopyridazin-1-yl)propanenitrile

3-(3-methyl-6-oxopyridazin-1-yl)propanenitrile (PubChem CID 12758417) has the molecular formula C8H9N3O and a molecular weight of 163.18 g/mol. Its IUPAC name is 3-(3-methyl-6-oxopyridazin-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(3-methyl-6-oxopyridazin-1-yl)propanenitrile
PubChem CID12758417
Molecular FormulaC8H9N3O
Molecular Weight163.18 g/mol
Exact Mass163.07
IUPAC Name3-(3-methyl-6-oxopyridazin-1-yl)propanenitrile
SMILESCc1ccc(=O)n(CCC#N)n1
InChIInChI=1S/C8H9N3O/c1-7-3-4-8(12)11(10-7)6-2-5-9/h3-4H,2,6H2,1H3
InChIKeyQLVGGQQWDZDUPT-UHFFFAOYSA-N
XLogP0.47
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-6-oxopyridazin-1-yl)propanenitrile?
The IUPAC name of 3-(3-methyl-6-oxopyridazin-1-yl)propanenitrile (CID 12758417) is 3-(3-methyl-6-oxopyridazin-1-yl)propanenitrile.
What is the SMILES notation for 3-(3-methyl-6-oxopyridazin-1-yl)propanenitrile?
The canonical SMILES for 3-(3-methyl-6-oxopyridazin-1-yl)propanenitrile is Cc1ccc(=O)n(CCC#N)n1.
What is the InChIKey of 3-(3-methyl-6-oxopyridazin-1-yl)propanenitrile?
The InChIKey is QLVGGQQWDZDUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O/c1-7-3-4-8(12)11(10-7)6-2-5-9/h3-4H,2,6H2,1H3.
What are the key properties of 3-(3-methyl-6-oxopyridazin-1-yl)propanenitrile?
3-(3-methyl-6-oxopyridazin-1-yl)propanenitrile has a molecular weight of 163.18 g/mol, XLogP of 0.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-6-oxopyridazin-1-yl)propanenitrile is sourced from PubChem (CID 12758417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).