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

C9H13BrN2O — CID 13103481

IUPAC2-(4-bromobutyl)-6-methylpyridazin-3-one
SMILESCc1ccc(=O)n(CCCCBr)n1
InChIInChI=1S/C9H13BrN2O/c1-8-4-5-9(13)12(11-8)7-3-2-6-10/h4-5H,2-3,6-7H2,1H3
InChIKeyMQZZLADCTNOXIB-UHFFFAOYSA-N
MW245.12 g/mol
LogP1.73
Rot. Bonds4

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

2-(4-bromobutyl)-6-methylpyridazin-3-one (PubChem CID 13103481) has the molecular formula C9H13BrN2O and a molecular weight of 245.12 g/mol. Its IUPAC name is 2-(4-bromobutyl)-6-methylpyridazin-3-one.

Molecular Properties

Compound Name2-(4-bromobutyl)-6-methylpyridazin-3-one
PubChem CID13103481
Molecular FormulaC9H13BrN2O
Molecular Weight245.12 g/mol
Exact Mass244.02
IUPAC Name2-(4-bromobutyl)-6-methylpyridazin-3-one
SMILESCc1ccc(=O)n(CCCCBr)n1
InChIInChI=1S/C9H13BrN2O/c1-8-4-5-9(13)12(11-8)7-3-2-6-10/h4-5H,2-3,6-7H2,1H3
InChIKeyMQZZLADCTNOXIB-UHFFFAOYSA-N
XLogP1.73
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.12
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methylpyridazin-3-one?
The IUPAC name of 2-(4-bromobutyl)-6-methylpyridazin-3-one (CID 13103481) is 2-(4-bromobutyl)-6-methylpyridazin-3-one.
What is the SMILES notation for 2-(4-bromobutyl)-6-methylpyridazin-3-one?
The canonical SMILES for 2-(4-bromobutyl)-6-methylpyridazin-3-one is Cc1ccc(=O)n(CCCCBr)n1.
What is the InChIKey of 2-(4-bromobutyl)-6-methylpyridazin-3-one?
The InChIKey is MQZZLADCTNOXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O/c1-8-4-5-9(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-methylpyridazin-3-one?
2-(4-bromobutyl)-6-methylpyridazin-3-one has a molecular weight of 245.12 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromobutyl)-6-methylpyridazin-3-one is sourced from PubChem (CID 13103481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).