2-[2-(bromomethyl)butyl]-5-methylpyridazin-3-one

C10H15BrN2O — CID 106548473

IUPAC2-[2-(bromomethyl)butyl]-5-methylpyridazin-3-one
SMILESCCC(CBr)Cn1ncc(C)cc1=O
InChIInChI=1S/C10H15BrN2O/c1-3-9(5-11)7-13-10(14)4-8(2)6-12-13/h4,6,9H,3,5,7H2,1-2H3
InChIKeyWQJWXBWLCWYCQT-UHFFFAOYSA-N
MW259.15 g/mol
LogP1.97
Rot. Bonds4

About 2-[2-(bromomethyl)butyl]-5-methylpyridazin-3-one

2-[2-(bromomethyl)butyl]-5-methylpyridazin-3-one (PubChem CID 106548473) has the molecular formula C10H15BrN2O and a molecular weight of 259.15 g/mol. Its IUPAC name is 2-[2-(bromomethyl)butyl]-5-methylpyridazin-3-one.

Molecular Properties

Compound Name2-[2-(bromomethyl)butyl]-5-methylpyridazin-3-one
PubChem CID106548473
Molecular FormulaC10H15BrN2O
Molecular Weight259.15 g/mol
Exact Mass258.04
IUPAC Name2-[2-(bromomethyl)butyl]-5-methylpyridazin-3-one
SMILESCCC(CBr)Cn1ncc(C)cc1=O
InChIInChI=1S/C10H15BrN2O/c1-3-9(5-11)7-13-10(14)4-8(2)6-12-13/h4,6,9H,3,5,7H2,1-2H3
InChIKeyWQJWXBWLCWYCQT-UHFFFAOYSA-N
XLogP1.97
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.15
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(bromomethyl)butyl]-5-methylpyridazin-3-one?
The IUPAC name of 2-[2-(bromomethyl)butyl]-5-methylpyridazin-3-one (CID 106548473) is 2-[2-(bromomethyl)butyl]-5-methylpyridazin-3-one.
What is the SMILES notation for 2-[2-(bromomethyl)butyl]-5-methylpyridazin-3-one?
The canonical SMILES for 2-[2-(bromomethyl)butyl]-5-methylpyridazin-3-one is CCC(CBr)Cn1ncc(C)cc1=O.
What is the InChIKey of 2-[2-(bromomethyl)butyl]-5-methylpyridazin-3-one?
The InChIKey is WQJWXBWLCWYCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN2O/c1-3-9(5-11)7-13-10(14)4-8(2)6-12-13/h4,6,9H,3,5,7H2,1-2H3.
What are the key properties of 2-[2-(bromomethyl)butyl]-5-methylpyridazin-3-one?
2-[2-(bromomethyl)butyl]-5-methylpyridazin-3-one has a molecular weight of 259.15 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)butyl]-5-methylpyridazin-3-one is sourced from PubChem (CID 106548473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).