2-methyl-5-octan-2-ylpyridazin-3-one

C13H22N2O — CID 170039599

IUPAC2-methyl-5-octan-2-ylpyridazin-3-one
SMILESCCCCCCC(C)c1cnn(C)c(=O)c1
InChIInChI=1S/C13H22N2O/c1-4-5-6-7-8-11(2)12-9-13(16)15(3)14-10-12/h9-11H,4-8H2,1-3H3
InChIKeyXNVBVKQOYIRVIF-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.85
Rot. Bonds6

About 2-methyl-5-octan-2-ylpyridazin-3-one

2-methyl-5-octan-2-ylpyridazin-3-one (PubChem CID 170039599) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 2-methyl-5-octan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name2-methyl-5-octan-2-ylpyridazin-3-one
PubChem CID170039599
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name2-methyl-5-octan-2-ylpyridazin-3-one
SMILESCCCCCCC(C)c1cnn(C)c(=O)c1
InChIInChI=1S/C13H22N2O/c1-4-5-6-7-8-11(2)12-9-13(16)15(3)14-10-12/h9-11H,4-8H2,1-3H3
InChIKeyXNVBVKQOYIRVIF-UHFFFAOYSA-N
XLogP2.85
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-octan-2-ylpyridazin-3-one?
The IUPAC name of 2-methyl-5-octan-2-ylpyridazin-3-one (CID 170039599) is 2-methyl-5-octan-2-ylpyridazin-3-one.
What is the SMILES notation for 2-methyl-5-octan-2-ylpyridazin-3-one?
The canonical SMILES for 2-methyl-5-octan-2-ylpyridazin-3-one is CCCCCCC(C)c1cnn(C)c(=O)c1.
What is the InChIKey of 2-methyl-5-octan-2-ylpyridazin-3-one?
The InChIKey is XNVBVKQOYIRVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-4-5-6-7-8-11(2)12-9-13(16)15(3)14-10-12/h9-11H,4-8H2,1-3H3.
What are the key properties of 2-methyl-5-octan-2-ylpyridazin-3-one?
2-methyl-5-octan-2-ylpyridazin-3-one has a molecular weight of 222.33 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-octan-2-ylpyridazin-3-one is sourced from PubChem (CID 170039599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).