4,5-dibromo-2-(3-methylbut-3-enyl)pyridazin-3-one

C9H10Br2N2O — CID 114447918

IUPAC4,5-dibromo-2-(3-methylbut-3-enyl)pyridazin-3-one
SMILESC=C(C)CCn1ncc(Br)c(Br)c1=O
InChIInChI=1S/C9H10Br2N2O/c1-6(2)3-4-13-9(14)8(11)7(10)5-12-13/h5H,1,3-4H2,2H3
InChIKeyAEIYTNPNZVHSLO-UHFFFAOYSA-N
MW322.00 g/mol
LogP2.73
Rot. Bonds3

About 4,5-dibromo-2-(3-methylbut-3-enyl)pyridazin-3-one

4,5-dibromo-2-(3-methylbut-3-enyl)pyridazin-3-one (PubChem CID 114447918) has the molecular formula C9H10Br2N2O and a molecular weight of 322.00 g/mol. Its IUPAC name is 4,5-dibromo-2-(3-methylbut-3-enyl)pyridazin-3-one.

Molecular Properties

Compound Name4,5-dibromo-2-(3-methylbut-3-enyl)pyridazin-3-one
PubChem CID114447918
Molecular FormulaC9H10Br2N2O
Molecular Weight322.00 g/mol
Exact Mass319.92
IUPAC Name4,5-dibromo-2-(3-methylbut-3-enyl)pyridazin-3-one
SMILESC=C(C)CCn1ncc(Br)c(Br)c1=O
InChIInChI=1S/C9H10Br2N2O/c1-6(2)3-4-13-9(14)8(11)7(10)5-12-13/h5H,1,3-4H2,2H3
InChIKeyAEIYTNPNZVHSLO-UHFFFAOYSA-N
XLogP2.73
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4,5-Dibromo-2-(cyclopropylmethyl)pyridazin-3-one
CID 97178758
4,5-Dibromo-2-propylpyridazin-3-one
CID 10756312
4,5-Dibromo-2-(3,3-dimethylbutyl)pyridazin-3-one
CID 57436845
4,5-Dibromo-2-pentylpyridazin-3-one
CID 69189705
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
4,5-Dibromo-2-butylpyridazin-3-one
CID 10828722
4,5-Dibromo-2-(2-methylpropyl)pyridazin-3-one
CID 43403809
4,5-Dibromo-2-butan-2-ylpyridazin-3-one
CID 61272457
4,5-Dibromo-2-(3-chloro-2-methylprop-2-enyl)pyridazin-3-one
CID 106439738
2-(4-Bromobutyl)-5-methylpyridazin-3-one
CID 106548488
4,5-Dibromo-2-hept-6-enylpyridazin-3-one
CID 107009995

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-2-(3-methylbut-3-enyl)pyridazin-3-one?
The IUPAC name of 4,5-dibromo-2-(3-methylbut-3-enyl)pyridazin-3-one (CID 114447918) is 4,5-dibromo-2-(3-methylbut-3-enyl)pyridazin-3-one.
What is the SMILES notation for 4,5-dibromo-2-(3-methylbut-3-enyl)pyridazin-3-one?
The canonical SMILES for 4,5-dibromo-2-(3-methylbut-3-enyl)pyridazin-3-one is C=C(C)CCn1ncc(Br)c(Br)c1=O.
What is the InChIKey of 4,5-dibromo-2-(3-methylbut-3-enyl)pyridazin-3-one?
The InChIKey is AEIYTNPNZVHSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Br2N2O/c1-6(2)3-4-13-9(14)8(11)7(10)5-12-13/h5H,1,3-4H2,2H3.
What are the key properties of 4,5-dibromo-2-(3-methylbut-3-enyl)pyridazin-3-one?
4,5-dibromo-2-(3-methylbut-3-enyl)pyridazin-3-one has a molecular weight of 322.00 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-2-(3-methylbut-3-enyl)pyridazin-3-one is sourced from PubChem (CID 114447918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).