2-(4-bromobutyl)-6-methoxypyridazin-3-one

C9H13BrN2O2 — CID 105061596

IUPAC2-(4-bromobutyl)-6-methoxypyridazin-3-one
SMILESCOc1ccc(=O)n(CCCCBr)n1
InChIInChI=1S/C9H13BrN2O2/c1-14-8-4-5-9(13)12(11-8)7-3-2-6-10/h4-5H,2-3,6-7H2,1H3
InChIKeyQMVFQYCPLSJPLQ-UHFFFAOYSA-N
MW261.12 g/mol
LogP1.43
Rot. Bonds5

About 2-(4-bromobutyl)-6-methoxypyridazin-3-one

2-(4-bromobutyl)-6-methoxypyridazin-3-one (PubChem CID 105061596) has the molecular formula C9H13BrN2O2 and a molecular weight of 261.12 g/mol. Its IUPAC name is 2-(4-bromobutyl)-6-methoxypyridazin-3-one.

Molecular Properties

Compound Name2-(4-bromobutyl)-6-methoxypyridazin-3-one
PubChem CID105061596
Molecular FormulaC9H13BrN2O2
Molecular Weight261.12 g/mol
Exact Mass260.02
IUPAC Name2-(4-bromobutyl)-6-methoxypyridazin-3-one
SMILESCOc1ccc(=O)n(CCCCBr)n1
InChIInChI=1S/C9H13BrN2O2/c1-14-8-4-5-9(13)12(11-8)7-3-2-6-10/h4-5H,2-3,6-7H2,1H3
InChIKeyQMVFQYCPLSJPLQ-UHFFFAOYSA-N
XLogP1.43
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.12
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromobutyl)-6-methoxypyridazin-3-one?
The IUPAC name of 2-(4-bromobutyl)-6-methoxypyridazin-3-one (CID 105061596) is 2-(4-bromobutyl)-6-methoxypyridazin-3-one.
What is the SMILES notation for 2-(4-bromobutyl)-6-methoxypyridazin-3-one?
The canonical SMILES for 2-(4-bromobutyl)-6-methoxypyridazin-3-one is COc1ccc(=O)n(CCCCBr)n1.
What is the InChIKey of 2-(4-bromobutyl)-6-methoxypyridazin-3-one?
The InChIKey is QMVFQYCPLSJPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O2/c1-14-8-4-5-9(13)12(11-8)7-3-2-6-10/h4-5H,2-3,6-7H2,1H3.
What are the key properties of 2-(4-bromobutyl)-6-methoxypyridazin-3-one?
2-(4-bromobutyl)-6-methoxypyridazin-3-one has a molecular weight of 261.12 g/mol, XLogP of 1.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromobutyl)-6-methoxypyridazin-3-one is sourced from PubChem (CID 105061596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).