4-bromo-5-[2-(2-methylprop-2-enoxy)ethylamino]-2-prop-2-enylpyridazin-3-one

C13H18BrN3O2 — CID 114468718

IUPAC4-bromo-5-[2-(2-methylprop-2-enoxy)ethylamino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NCCOCC(=C)C)c(Br)c1=O
InChIInChI=1S/C13H18BrN3O2/c1-4-6-17-13(18)12(14)11(8-16-17)15-5-7-19-9-10(2)3/h4,8,15H,1-2,5-7,9H2,3H3
InChIKeyQMBPBFFDGSBMGS-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.20
Rot. Bonds8

About 4-bromo-5-[2-(2-methylprop-2-enoxy)ethylamino]-2-prop-2-enylpyridazin-3-one

4-bromo-5-[2-(2-methylprop-2-enoxy)ethylamino]-2-prop-2-enylpyridazin-3-one (PubChem CID 114468718) has the molecular formula C13H18BrN3O2 and a molecular weight of 328.21 g/mol. Its IUPAC name is 4-bromo-5-[2-(2-methylprop-2-enoxy)ethylamino]-2-prop-2-enylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[2-(2-methylprop-2-enoxy)ethylamino]-2-prop-2-enylpyridazin-3-one
PubChem CID114468718
Molecular FormulaC13H18BrN3O2
Molecular Weight328.21 g/mol
Exact Mass327.06
IUPAC Name4-bromo-5-[2-(2-methylprop-2-enoxy)ethylamino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NCCOCC(=C)C)c(Br)c1=O
InChIInChI=1S/C13H18BrN3O2/c1-4-6-17-13(18)12(14)11(8-16-17)15-5-7-19-9-10(2)3/h4,8,15H,1-2,5-7,9H2,3H3
InChIKeyQMBPBFFDGSBMGS-UHFFFAOYSA-N
XLogP2.20
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-bromo-5-(but-3-enylamino)-2-prop-2-enylpyridazin-3-one
CID 114441999
4-bromo-5-(2-methylsulfanylethylamino)-2-prop-2-enylpyridazin-3-one
CID 114438269
4-bromo-5-(3-hydroxybutylamino)-2-prop-2-enylpyridazin-3-one
CID 114439102
4-bromo-5-[2-(ethylamino)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 114444573
4-bromo-5-[2-(propan-2-ylamino)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 114444619
4-bromo-5-(2-piperidin-4-yloxyethylamino)-2-prop-2-enylpyridazin-3-one
CID 114445235
4-bromo-5-(2-methylbutylamino)-2-prop-2-enylpyridazin-3-one
CID 114437359
5-(2-aminopropylamino)-4-bromo-2-prop-2-enylpyridazin-3-one
CID 114445145
4-bromo-5-[(4-methylphenyl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114432615
4-bromo-5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-2-prop-2-enylpyridazin-3-one
CID 106257748
4-bromo-5-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]-2-prop-2-enylpyridazin-3-one
CID 114441691
4-bromo-5-[(4-hydroxy-2-methylbutyl)amino]-2-prop-2-enylpyridazin-3-one
CID 114439771

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[2-(2-methylprop-2-enoxy)ethylamino]-2-prop-2-enylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[2-(2-methylprop-2-enoxy)ethylamino]-2-prop-2-enylpyridazin-3-one (CID 114468718) is 4-bromo-5-[2-(2-methylprop-2-enoxy)ethylamino]-2-prop-2-enylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[2-(2-methylprop-2-enoxy)ethylamino]-2-prop-2-enylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[2-(2-methylprop-2-enoxy)ethylamino]-2-prop-2-enylpyridazin-3-one is C=CCn1ncc(NCCOCC(=C)C)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[2-(2-methylprop-2-enoxy)ethylamino]-2-prop-2-enylpyridazin-3-one?
The InChIKey is QMBPBFFDGSBMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O2/c1-4-6-17-13(18)12(14)11(8-16-17)15-5-7-19-9-10(2)3/h4,8,15H,1-2,5-7,9H2,3H3.
What are the key properties of 4-bromo-5-[2-(2-methylprop-2-enoxy)ethylamino]-2-prop-2-enylpyridazin-3-one?
4-bromo-5-[2-(2-methylprop-2-enoxy)ethylamino]-2-prop-2-enylpyridazin-3-one has a molecular weight of 328.21 g/mol, XLogP of 2.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[2-(2-methylprop-2-enoxy)ethylamino]-2-prop-2-enylpyridazin-3-one is sourced from PubChem (CID 114468718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).