4,5-dibromo-2-hept-6-enylpyridazin-3-one

C11H14Br2N2O — CID 107009995

IUPAC4,5-dibromo-2-hept-6-enylpyridazin-3-one
SMILESC=CCCCCCn1ncc(Br)c(Br)c1=O
InChIInChI=1S/C11H14Br2N2O/c1-2-3-4-5-6-7-15-11(16)10(13)9(12)8-14-15/h2,8H,1,3-7H2
InChIKeyCOINUAMRNWVEPV-UHFFFAOYSA-N
MW350.05 g/mol
LogP3.51
Rot. Bonds6

About 4,5-dibromo-2-hept-6-enylpyridazin-3-one

4,5-dibromo-2-hept-6-enylpyridazin-3-one (PubChem CID 107009995) has the molecular formula C11H14Br2N2O and a molecular weight of 350.05 g/mol. Its IUPAC name is 4,5-dibromo-2-hept-6-enylpyridazin-3-one.

Molecular Properties

Compound Name4,5-dibromo-2-hept-6-enylpyridazin-3-one
PubChem CID107009995
Molecular FormulaC11H14Br2N2O
Molecular Weight350.05 g/mol
Exact Mass347.95
IUPAC Name4,5-dibromo-2-hept-6-enylpyridazin-3-one
SMILESC=CCCCCCn1ncc(Br)c(Br)c1=O
InChIInChI=1S/C11H14Br2N2O/c1-2-3-4-5-6-7-15-11(16)10(13)9(12)8-14-15/h2,8H,1,3-7H2
InChIKeyCOINUAMRNWVEPV-UHFFFAOYSA-N
XLogP3.51
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.05
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,5-Dibromo-2-pentylpyridazin-3-one
CID 69189705
2-Hept-6-enyl-5-iodopyridazin-3-one
CID 107009997
4,5-dibromo-2-[(E)-but-2-enyl]pyridazin-3-one
CID 114386407
4,5-Dibromo-2-(3-methylbut-3-enyl)pyridazin-3-one
CID 114447918
4,5-Dibromo-2-hexylpyridazin-3-one
CID 115582851
4,5-Dibromo-2-pent-4-enylpyridazin-3-one
CID 115633882
4,5-Dibromo-2-but-3-enylpyridazin-3-one
CID 115642293
4,5-Dibromo-2-(2-methylidenebutyl)pyridazin-3-one
CID 115897483

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-2-hept-6-enylpyridazin-3-one?
The IUPAC name of 4,5-dibromo-2-hept-6-enylpyridazin-3-one (CID 107009995) is 4,5-dibromo-2-hept-6-enylpyridazin-3-one.
What is the SMILES notation for 4,5-dibromo-2-hept-6-enylpyridazin-3-one?
The canonical SMILES for 4,5-dibromo-2-hept-6-enylpyridazin-3-one is C=CCCCCCn1ncc(Br)c(Br)c1=O.
What is the InChIKey of 4,5-dibromo-2-hept-6-enylpyridazin-3-one?
The InChIKey is COINUAMRNWVEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Br2N2O/c1-2-3-4-5-6-7-15-11(16)10(13)9(12)8-14-15/h2,8H,1,3-7H2.
What are the key properties of 4,5-dibromo-2-hept-6-enylpyridazin-3-one?
4,5-dibromo-2-hept-6-enylpyridazin-3-one has a molecular weight of 350.05 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-2-hept-6-enylpyridazin-3-one is sourced from PubChem (CID 107009995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).