2-(3-bromopropyl)-6-methoxypyridazin-3-one

C8H11BrN2O2 — CID 105061601

IUPAC2-(3-bromopropyl)-6-methoxypyridazin-3-one
SMILESCOc1ccc(=O)n(CCCBr)n1
InChIInChI=1S/C8H11BrN2O2/c1-13-7-3-4-8(12)11(10-7)6-2-5-9/h3-4H,2,5-6H2,1H3
InChIKeyOKAFPYWZNDNWLM-UHFFFAOYSA-N
MW247.09 g/mol
LogP1.04
Rot. Bonds4

About 2-(3-bromopropyl)-6-methoxypyridazin-3-one

2-(3-bromopropyl)-6-methoxypyridazin-3-one (PubChem CID 105061601) has the molecular formula C8H11BrN2O2 and a molecular weight of 247.09 g/mol. Its IUPAC name is 2-(3-bromopropyl)-6-methoxypyridazin-3-one.

Molecular Properties

Compound Name2-(3-bromopropyl)-6-methoxypyridazin-3-one
PubChem CID105061601
Molecular FormulaC8H11BrN2O2
Molecular Weight247.09 g/mol
Exact Mass246.00
IUPAC Name2-(3-bromopropyl)-6-methoxypyridazin-3-one
SMILESCOc1ccc(=O)n(CCCBr)n1
InChIInChI=1S/C8H11BrN2O2/c1-13-7-3-4-8(12)11(10-7)6-2-5-9/h3-4H,2,5-6H2,1H3
InChIKeyOKAFPYWZNDNWLM-UHFFFAOYSA-N
XLogP1.04
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.09
LogP ≤ 51.04
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-(3-bromopropyl)-6-methoxypyridazin-3-one?
The IUPAC name of 2-(3-bromopropyl)-6-methoxypyridazin-3-one (CID 105061601) is 2-(3-bromopropyl)-6-methoxypyridazin-3-one.
What is the SMILES notation for 2-(3-bromopropyl)-6-methoxypyridazin-3-one?
The canonical SMILES for 2-(3-bromopropyl)-6-methoxypyridazin-3-one is COc1ccc(=O)n(CCCBr)n1.
What is the InChIKey of 2-(3-bromopropyl)-6-methoxypyridazin-3-one?
The InChIKey is OKAFPYWZNDNWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O2/c1-13-7-3-4-8(12)11(10-7)6-2-5-9/h3-4H,2,5-6H2,1H3.
What are the key properties of 2-(3-bromopropyl)-6-methoxypyridazin-3-one?
2-(3-bromopropyl)-6-methoxypyridazin-3-one has a molecular weight of 247.09 g/mol, XLogP of 1.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopropyl)-6-methoxypyridazin-3-one is sourced from PubChem (CID 105061601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).