4,5-dibromo-2-pentylpyridazin-3-one

C9H12Br2N2O — CID 69189705

IUPAC4,5-dibromo-2-pentylpyridazin-3-one
SMILESCCCCCn1ncc(Br)c(Br)c1=O
InChIInChI=1S/C9H12Br2N2O/c1-2-3-4-5-13-9(14)8(11)7(10)6-12-13/h6H,2-5H2,1H3
InChIKeyUEAWMLWMSMJXEX-UHFFFAOYSA-N
MW324.02 g/mol
LogP2.96
Rot. Bonds4

About 4,5-dibromo-2-pentylpyridazin-3-one

4,5-dibromo-2-pentylpyridazin-3-one (PubChem CID 69189705) has the molecular formula C9H12Br2N2O and a molecular weight of 324.02 g/mol. Its IUPAC name is 4,5-dibromo-2-pentylpyridazin-3-one.

Molecular Properties

Compound Name4,5-dibromo-2-pentylpyridazin-3-one
PubChem CID69189705
Molecular FormulaC9H12Br2N2O
Molecular Weight324.02 g/mol
Exact Mass321.93
IUPAC Name4,5-dibromo-2-pentylpyridazin-3-one
SMILESCCCCCn1ncc(Br)c(Br)c1=O
InChIInChI=1S/C9H12Br2N2O/c1-2-3-4-5-13-9(14)8(11)7(10)6-12-13/h6H,2-5H2,1H3
InChIKeyUEAWMLWMSMJXEX-UHFFFAOYSA-N
XLogP2.96
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.02
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-2-pentylpyridazin-3-one?
The IUPAC name of 4,5-dibromo-2-pentylpyridazin-3-one (CID 69189705) is 4,5-dibromo-2-pentylpyridazin-3-one.
What is the SMILES notation for 4,5-dibromo-2-pentylpyridazin-3-one?
The canonical SMILES for 4,5-dibromo-2-pentylpyridazin-3-one is CCCCCn1ncc(Br)c(Br)c1=O.
What is the InChIKey of 4,5-dibromo-2-pentylpyridazin-3-one?
The InChIKey is UEAWMLWMSMJXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Br2N2O/c1-2-3-4-5-13-9(14)8(11)7(10)6-12-13/h6H,2-5H2,1H3.
What are the key properties of 4,5-dibromo-2-pentylpyridazin-3-one?
4,5-dibromo-2-pentylpyridazin-3-one has a molecular weight of 324.02 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-2-pentylpyridazin-3-one is sourced from PubChem (CID 69189705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).