4,5-dibromo-2-pent-4-enylpyridazin-3-one

C9H10Br2N2O — CID 115633882

IUPAC4,5-dibromo-2-pent-4-enylpyridazin-3-one
SMILESC=CCCCn1ncc(Br)c(Br)c1=O
InChIInChI=1S/C9H10Br2N2O/c1-2-3-4-5-13-9(14)8(11)7(10)6-12-13/h2,6H,1,3-5H2
InChIKeySAJLJFGQXDJPNY-UHFFFAOYSA-N
MW322.00 g/mol
LogP2.73
Rot. Bonds4

About 4,5-dibromo-2-pent-4-enylpyridazin-3-one

4,5-dibromo-2-pent-4-enylpyridazin-3-one (PubChem CID 115633882) has the molecular formula C9H10Br2N2O and a molecular weight of 322.00 g/mol. Its IUPAC name is 4,5-dibromo-2-pent-4-enylpyridazin-3-one.

Molecular Properties

Compound Name4,5-dibromo-2-pent-4-enylpyridazin-3-one
PubChem CID115633882
Molecular FormulaC9H10Br2N2O
Molecular Weight322.00 g/mol
Exact Mass319.92
IUPAC Name4,5-dibromo-2-pent-4-enylpyridazin-3-one
SMILESC=CCCCn1ncc(Br)c(Br)c1=O
InChIInChI=1S/C9H10Br2N2O/c1-2-3-4-5-13-9(14)8(11)7(10)6-12-13/h2,6H,1,3-5H2
InChIKeySAJLJFGQXDJPNY-UHFFFAOYSA-N
XLogP2.73
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.00
LogP ≤ 52.73
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-(cyclohexa-1,5-dien-1-ylmethyl)pyridazin-3-one
CID 142988647
4,5-dibromo-2-[(3E)-3-ethenylhexa-3,5-dien-2-yl]pyridazin-3-one
CID 144110767
2-Allyl-4,5-dibromopyridazin-3(2H)-one
CID 10541785
4,5-Dibromo-2-butylpyridazin-3-one
CID 10828722
4,5-Dibromo-2-hept-6-enylpyridazin-3-one
CID 107009995
4,5-Dibromo-2-(3-methylbut-2-enyl)pyridazin-3-one
CID 114386359
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
5-Iodo-2-pent-4-enylpyridazin-3-one
CID 114553368
4,5-Dibromo-2-(2-methylprop-2-enyl)pyridazin-3-one
CID 115576900
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-pent-4-enylpyridazin-3-one?
The IUPAC name of 4,5-dibromo-2-pent-4-enylpyridazin-3-one (CID 115633882) is 4,5-dibromo-2-pent-4-enylpyridazin-3-one.
What is the SMILES notation for 4,5-dibromo-2-pent-4-enylpyridazin-3-one?
The canonical SMILES for 4,5-dibromo-2-pent-4-enylpyridazin-3-one is C=CCCCn1ncc(Br)c(Br)c1=O.
What is the InChIKey of 4,5-dibromo-2-pent-4-enylpyridazin-3-one?
The InChIKey is SAJLJFGQXDJPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Br2N2O/c1-2-3-4-5-13-9(14)8(11)7(10)6-12-13/h2,6H,1,3-5H2.
What are the key properties of 4,5-dibromo-2-pent-4-enylpyridazin-3-one?
4,5-dibromo-2-pent-4-enylpyridazin-3-one has a molecular weight of 322.00 g/mol, XLogP of 2.73, 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-pent-4-enylpyridazin-3-one is sourced from PubChem (CID 115633882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).