2-(2-Bromoethyl)-5-(4-methoxypiperidin-1-yl)pyridazin-3-one

C12H18BrN3O2 — CID 113579414

IUPAC2-(2-bromoethyl)-5-(4-methoxypiperidin-1-yl)pyridazin-3-one
SMILESCOC1CCN(CC1)C2=CC(=O)N(N=C2)CCBr
InChIInChI=1S/C12H18BrN3O2/c1-18-11-2-5-15(6-3-11)10-8-12(17)16(7-4-13)14-9-10/h8-9,11H,2-7H2,1H3
InChIKeyVBIXSQLHIXBNOP-UHFFFAOYSA-N
MW316.19 g/mol
LogP1.00
Rot. Bonds4

About 2-(2-Bromoethyl)-5-(4-methoxypiperidin-1-yl)pyridazin-3-one

2-(2-Bromoethyl)-5-(4-methoxypiperidin-1-yl)pyridazin-3-one (PubChem CID 113579414) has the molecular formula C12H18BrN3O2 and a molecular weight of 316.19 g/mol. Its IUPAC name is 2-(2-bromoethyl)-5-(4-methoxypiperidin-1-yl)pyridazin-3-one.

Molecular Properties

Compound Name2-(2-Bromoethyl)-5-(4-methoxypiperidin-1-yl)pyridazin-3-one
PubChem CID113579414
Molecular FormulaC12H18BrN3O2
Molecular Weight316.19 g/mol
Exact Mass315.06
IUPAC Name2-(2-bromoethyl)-5-(4-methoxypiperidin-1-yl)pyridazin-3-one
SMILESCOC1CCN(CC1)C2=CC(=O)N(N=C2)CCBr
InChIInChI=1S/C12H18BrN3O2/c1-18-11-2-5-15(6-3-11)10-8-12(17)16(7-4-13)14-9-10/h8-9,11H,2-7H2,1H3
InChIKeyVBIXSQLHIXBNOP-UHFFFAOYSA-N
XLogP1.00
TPSA45.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity362

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.19
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-Bromoethyl)-5-(4-methoxypiperidin-1-yl)pyridazin-3-one?
The IUPAC name of 2-(2-Bromoethyl)-5-(4-methoxypiperidin-1-yl)pyridazin-3-one (CID 113579414) is 2-(2-bromoethyl)-5-(4-methoxypiperidin-1-yl)pyridazin-3-one.
What is the SMILES notation for 2-(2-Bromoethyl)-5-(4-methoxypiperidin-1-yl)pyridazin-3-one?
The canonical SMILES for 2-(2-Bromoethyl)-5-(4-methoxypiperidin-1-yl)pyridazin-3-one is COC1CCN(CC1)C2=CC(=O)N(N=C2)CCBr.
What is the InChIKey of 2-(2-Bromoethyl)-5-(4-methoxypiperidin-1-yl)pyridazin-3-one?
The InChIKey is VBIXSQLHIXBNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O2/c1-18-11-2-5-15(6-3-11)10-8-12(17)16(7-4-13)14-9-10/h8-9,11H,2-7H2,1H3.
What are the key properties of 2-(2-Bromoethyl)-5-(4-methoxypiperidin-1-yl)pyridazin-3-one?
2-(2-Bromoethyl)-5-(4-methoxypiperidin-1-yl)pyridazin-3-one has a molecular weight of 316.19 g/mol, XLogP of 1.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-Bromoethyl)-5-(4-methoxypiperidin-1-yl)pyridazin-3-one is sourced from PubChem (CID 113579414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).