4-(4-methyl-6-oxopyridazin-1-yl)butanenitrile

C9H11N3O — CID 106548681

IUPAC4-(4-methyl-6-oxopyridazin-1-yl)butanenitrile
SMILESCc1cnn(CCCC#N)c(=O)c1
InChIInChI=1S/C9H11N3O/c1-8-6-9(13)12(11-7-8)5-3-2-4-10/h6-7H,2-3,5H2,1H3
InChIKeySOJDFZXRXBBRAL-UHFFFAOYSA-N
MW177.21 g/mol
LogP0.86
Rot. Bonds3

About 4-(4-methyl-6-oxopyridazin-1-yl)butanenitrile

4-(4-methyl-6-oxopyridazin-1-yl)butanenitrile (PubChem CID 106548681) has the molecular formula C9H11N3O and a molecular weight of 177.21 g/mol. Its IUPAC name is 4-(4-methyl-6-oxopyridazin-1-yl)butanenitrile.

Molecular Properties

Compound Name4-(4-methyl-6-oxopyridazin-1-yl)butanenitrile
PubChem CID106548681
Molecular FormulaC9H11N3O
Molecular Weight177.21 g/mol
Exact Mass177.09
IUPAC Name4-(4-methyl-6-oxopyridazin-1-yl)butanenitrile
SMILESCc1cnn(CCCC#N)c(=O)c1
InChIInChI=1S/C9H11N3O/c1-8-6-9(13)12(11-7-8)5-3-2-4-10/h6-7H,2-3,5H2,1H3
InChIKeySOJDFZXRXBBRAL-UHFFFAOYSA-N
XLogP0.86
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.21
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,3,3-Trifluoro-2-[(4-methyl-6-oxopyridazin-1-yl)methyl]propanenitrile
CID 106548687
2-(3-Fluoropropyl)-5-methylpyridazin-3-one
CID 126996145
2-(3-Fluorobutyl)-5-methylpyridazin-3-one
CID 131183205
2-Methyl-3-(6-oxopyridazin-1-yl)propanenitrile
CID 12787609
4,5-dicyano-2-ethylpyridazin-3-(2H)-one
CID 19081369
2-(2-Methylprop-2-enyl)pyridazin-3-one
CID 89140353
2-Ethyl-5-methyl-2,3-dihydropyridazin-3-one
CID 124252037
5-Methyl-2-(propan-2-yl)-2,3-dihydropyridazin-3-one
CID 125451803
2-Cyclopropyl-5-methylpyridazin-3(2H)-one
CID 125452004
5-Methyl-2-prop-2-enylpyridazin-3-one
CID 130677854
2,5-Dimethylpyridazin-3-one;ethane
CID 144053992
Ethane;5-methyl-2-propan-2-ylpyridazin-3-one
CID 169135485

Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-6-oxopyridazin-1-yl)butanenitrile?
The IUPAC name of 4-(4-methyl-6-oxopyridazin-1-yl)butanenitrile (CID 106548681) is 4-(4-methyl-6-oxopyridazin-1-yl)butanenitrile.
What is the SMILES notation for 4-(4-methyl-6-oxopyridazin-1-yl)butanenitrile?
The canonical SMILES for 4-(4-methyl-6-oxopyridazin-1-yl)butanenitrile is Cc1cnn(CCCC#N)c(=O)c1.
What is the InChIKey of 4-(4-methyl-6-oxopyridazin-1-yl)butanenitrile?
The InChIKey is SOJDFZXRXBBRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O/c1-8-6-9(13)12(11-7-8)5-3-2-4-10/h6-7H,2-3,5H2,1H3.
What are the key properties of 4-(4-methyl-6-oxopyridazin-1-yl)butanenitrile?
4-(4-methyl-6-oxopyridazin-1-yl)butanenitrile has a molecular weight of 177.21 g/mol, XLogP of 0.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-6-oxopyridazin-1-yl)butanenitrile is sourced from PubChem (CID 106548681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).