3-(3-methoxy-6-oxopyridazin-1-yl)-2-methylpropanenitrile

C9H11N3O2 — CID 105061772

IUPAC3-(3-methoxy-6-oxopyridazin-1-yl)-2-methylpropanenitrile
SMILESCOc1ccc(=O)n(CC(C)C#N)n1
InChIInChI=1S/C9H11N3O2/c1-7(5-10)6-12-9(13)4-3-8(11-12)14-2/h3-4,7H,6H2,1-2H3
InChIKeyCKOAGGSWDJZAIU-UHFFFAOYSA-N
MW193.21 g/mol
LogP0.41
Rot. Bonds3

About 3-(3-methoxy-6-oxopyridazin-1-yl)-2-methylpropanenitrile

3-(3-methoxy-6-oxopyridazin-1-yl)-2-methylpropanenitrile (PubChem CID 105061772) has the molecular formula C9H11N3O2 and a molecular weight of 193.21 g/mol. Its IUPAC name is 3-(3-methoxy-6-oxopyridazin-1-yl)-2-methylpropanenitrile.

Molecular Properties

Compound Name3-(3-methoxy-6-oxopyridazin-1-yl)-2-methylpropanenitrile
PubChem CID105061772
Molecular FormulaC9H11N3O2
Molecular Weight193.21 g/mol
Exact Mass193.09
IUPAC Name3-(3-methoxy-6-oxopyridazin-1-yl)-2-methylpropanenitrile
SMILESCOc1ccc(=O)n(CC(C)C#N)n1
InChIInChI=1S/C9H11N3O2/c1-7(5-10)6-12-9(13)4-3-8(11-12)14-2/h3-4,7H,6H2,1-2H3
InChIKeyCKOAGGSWDJZAIU-UHFFFAOYSA-N
XLogP0.41
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3,3,3-Trifluoro-2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]propanenitrile
CID 103368214
2-(2-Cyanoethyl)-2,3-dihydro-6-methoxy-3-oxopyridazine
CID 587495
6-Methoxy-2-propylpyridazin-3-one
CID 131085900
2-Methyl-6-(2-methylpropoxy)pyridazin-3-one
CID 33730565
2-[2-(Aminomethyl)prop-2-enyl]-6-methoxypyridazin-3-one
CID 103073140
2-(3-Amino-2-methylpropyl)-6-methoxypyridazin-3-one
CID 105061509
2-[2-(Bromomethyl)butyl]-6-methoxypyridazin-3-one
CID 105061593
2-(3-Bromo-2,2-dimethylpropyl)-6-methoxypyridazin-3-one
CID 105061598
2-(3-Chloro-2-methylpropyl)-6-methoxypyridazin-3-one
CID 105061602
2-(3-Bromo-2-methylpropyl)-6-methoxypyridazin-3-one
CID 105061615
2-(3-Methoxy-6-oxopyridazin-1-yl)acetonitrile
CID 105061767
N-(2-cyanoethyl)-3-(3-methoxy-6-oxopyridazin-1-yl)-N-methylpropanamide
CID 105061768

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-6-oxopyridazin-1-yl)-2-methylpropanenitrile?
The IUPAC name of 3-(3-methoxy-6-oxopyridazin-1-yl)-2-methylpropanenitrile (CID 105061772) is 3-(3-methoxy-6-oxopyridazin-1-yl)-2-methylpropanenitrile.
What is the SMILES notation for 3-(3-methoxy-6-oxopyridazin-1-yl)-2-methylpropanenitrile?
The canonical SMILES for 3-(3-methoxy-6-oxopyridazin-1-yl)-2-methylpropanenitrile is COc1ccc(=O)n(CC(C)C#N)n1.
What is the InChIKey of 3-(3-methoxy-6-oxopyridazin-1-yl)-2-methylpropanenitrile?
The InChIKey is CKOAGGSWDJZAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2/c1-7(5-10)6-12-9(13)4-3-8(11-12)14-2/h3-4,7H,6H2,1-2H3.
What are the key properties of 3-(3-methoxy-6-oxopyridazin-1-yl)-2-methylpropanenitrile?
3-(3-methoxy-6-oxopyridazin-1-yl)-2-methylpropanenitrile has a molecular weight of 193.21 g/mol, XLogP of 0.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-6-oxopyridazin-1-yl)-2-methylpropanenitrile is sourced from PubChem (CID 105061772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).