4-[(E)-hydroxyiminomethyl]-2-methyl-5-piperidin-1-ylpyridazin-3-one

C11H16N4O2 — CID 135985492

IUPAC4-[(E)-hydroxyiminomethyl]-2-methyl-5-piperidin-1-ylpyridazin-3-one
SMILESCn1ncc(N2CCCCC2)c(/C=N/O)c1=O
InChIInChI=1S/C11H16N4O2/c1-14-11(16)9(7-13-17)10(8-12-14)15-5-3-2-4-6-15/h7-8,17H,2-6H2,1H3/b13-7+
InChIKeyIMQJVZOTRCQYEH-NTUHNPAUSA-N
MW236.27 g/mol
LogP0.58
Rot. Bonds2

About 4-[(E)-hydroxyiminomethyl]-2-methyl-5-piperidin-1-ylpyridazin-3-one

4-[(E)-hydroxyiminomethyl]-2-methyl-5-piperidin-1-ylpyridazin-3-one (PubChem CID 135985492) has the molecular formula C11H16N4O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-[(E)-hydroxyiminomethyl]-2-methyl-5-piperidin-1-ylpyridazin-3-one.

Molecular Properties

Compound Name4-[(E)-hydroxyiminomethyl]-2-methyl-5-piperidin-1-ylpyridazin-3-one
PubChem CID135985492
Molecular FormulaC11H16N4O2
Molecular Weight236.27 g/mol
Exact Mass236.13
IUPAC Name4-[(E)-hydroxyiminomethyl]-2-methyl-5-piperidin-1-ylpyridazin-3-one
SMILESCn1ncc(N2CCCCC2)c(/C=N/O)c1=O
InChIInChI=1S/C11H16N4O2/c1-14-11(16)9(7-13-17)10(8-12-14)15-5-3-2-4-6-15/h7-8,17H,2-6H2,1H3/b13-7+
InChIKeyIMQJVZOTRCQYEH-NTUHNPAUSA-N
XLogP0.58
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-hydroxyiminomethyl]-2-methyl-5-piperidin-1-ylpyridazin-3-one?
The IUPAC name of 4-[(E)-hydroxyiminomethyl]-2-methyl-5-piperidin-1-ylpyridazin-3-one (CID 135985492) is 4-[(E)-hydroxyiminomethyl]-2-methyl-5-piperidin-1-ylpyridazin-3-one.
What is the SMILES notation for 4-[(E)-hydroxyiminomethyl]-2-methyl-5-piperidin-1-ylpyridazin-3-one?
The canonical SMILES for 4-[(E)-hydroxyiminomethyl]-2-methyl-5-piperidin-1-ylpyridazin-3-one is Cn1ncc(N2CCCCC2)c(/C=N/O)c1=O.
What is the InChIKey of 4-[(E)-hydroxyiminomethyl]-2-methyl-5-piperidin-1-ylpyridazin-3-one?
The InChIKey is IMQJVZOTRCQYEH-NTUHNPAUSA-N. The full InChI is InChI=1S/C11H16N4O2/c1-14-11(16)9(7-13-17)10(8-12-14)15-5-3-2-4-6-15/h7-8,17H,2-6H2,1H3/b13-7+.
What are the key properties of 4-[(E)-hydroxyiminomethyl]-2-methyl-5-piperidin-1-ylpyridazin-3-one?
4-[(E)-hydroxyiminomethyl]-2-methyl-5-piperidin-1-ylpyridazin-3-one has a molecular weight of 236.27 g/mol, XLogP of 0.58, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-hydroxyiminomethyl]-2-methyl-5-piperidin-1-ylpyridazin-3-one is sourced from PubChem (CID 135985492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).