2-[2-(bromomethyl)butyl]-6-methoxypyridazin-3-one

C10H15BrN2O2 — CID 105061593

IUPAC2-[2-(bromomethyl)butyl]-6-methoxypyridazin-3-one
SMILESCCC(CBr)Cn1nc(OC)ccc1=O
InChIInChI=1S/C10H15BrN2O2/c1-3-8(6-11)7-13-10(14)5-4-9(12-13)15-2/h4-5,8H,3,6-7H2,1-2H3
InChIKeyXGJVQWUUPWXSRG-UHFFFAOYSA-N
MW275.15 g/mol
LogP1.67
Rot. Bonds5

About 2-[2-(bromomethyl)butyl]-6-methoxypyridazin-3-one

2-[2-(bromomethyl)butyl]-6-methoxypyridazin-3-one (PubChem CID 105061593) has the molecular formula C10H15BrN2O2 and a molecular weight of 275.15 g/mol. Its IUPAC name is 2-[2-(bromomethyl)butyl]-6-methoxypyridazin-3-one.

Molecular Properties

Compound Name2-[2-(bromomethyl)butyl]-6-methoxypyridazin-3-one
PubChem CID105061593
Molecular FormulaC10H15BrN2O2
Molecular Weight275.15 g/mol
Exact Mass274.03
IUPAC Name2-[2-(bromomethyl)butyl]-6-methoxypyridazin-3-one
SMILESCCC(CBr)Cn1nc(OC)ccc1=O
InChIInChI=1S/C10H15BrN2O2/c1-3-8(6-11)7-13-10(14)5-4-9(12-13)15-2/h4-5,8H,3,6-7H2,1-2H3
InChIKeyXGJVQWUUPWXSRG-UHFFFAOYSA-N
XLogP1.67
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.15
LogP ≤ 51.67
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-(bromomethyl)butyl]-6-methoxypyridazin-3-one?
The IUPAC name of 2-[2-(bromomethyl)butyl]-6-methoxypyridazin-3-one (CID 105061593) is 2-[2-(bromomethyl)butyl]-6-methoxypyridazin-3-one.
What is the SMILES notation for 2-[2-(bromomethyl)butyl]-6-methoxypyridazin-3-one?
The canonical SMILES for 2-[2-(bromomethyl)butyl]-6-methoxypyridazin-3-one is CCC(CBr)Cn1nc(OC)ccc1=O.
What is the InChIKey of 2-[2-(bromomethyl)butyl]-6-methoxypyridazin-3-one?
The InChIKey is XGJVQWUUPWXSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN2O2/c1-3-8(6-11)7-13-10(14)5-4-9(12-13)15-2/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of 2-[2-(bromomethyl)butyl]-6-methoxypyridazin-3-one?
2-[2-(bromomethyl)butyl]-6-methoxypyridazin-3-one has a molecular weight of 275.15 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)butyl]-6-methoxypyridazin-3-one is sourced from PubChem (CID 105061593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).