4-bromo-5-(but-3-enylamino)-2-prop-2-enylpyridazin-3-one

C11H14BrN3O — CID 114441999

IUPAC4-bromo-5-(but-3-enylamino)-2-prop-2-enylpyridazin-3-one
SMILESC=CCCNc1cnn(CC=C)c(=O)c1Br
InChIInChI=1S/C11H14BrN3O/c1-3-5-6-13-9-8-14-15(7-4-2)11(16)10(9)12/h3-4,8,13H,1-2,5-7H2
InChIKeyYHJGJCZGNWHUTQ-UHFFFAOYSA-N
MW284.16 g/mol
LogP2.18
Rot. Bonds6

About 4-bromo-5-(but-3-enylamino)-2-prop-2-enylpyridazin-3-one

4-bromo-5-(but-3-enylamino)-2-prop-2-enylpyridazin-3-one (PubChem CID 114441999) has the molecular formula C11H14BrN3O and a molecular weight of 284.16 g/mol. Its IUPAC name is 4-bromo-5-(but-3-enylamino)-2-prop-2-enylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-(but-3-enylamino)-2-prop-2-enylpyridazin-3-one
PubChem CID114441999
Molecular FormulaC11H14BrN3O
Molecular Weight284.16 g/mol
Exact Mass283.03
IUPAC Name4-bromo-5-(but-3-enylamino)-2-prop-2-enylpyridazin-3-one
SMILESC=CCCNc1cnn(CC=C)c(=O)c1Br
InChIInChI=1S/C11H14BrN3O/c1-3-5-6-13-9-8-14-15(7-4-2)11(16)10(9)12/h3-4,8,13H,1-2,5-7H2
InChIKeyYHJGJCZGNWHUTQ-UHFFFAOYSA-N
XLogP2.18
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.16
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-hydroxyethyl)pyridazin-3-one
CID 114442007
4-bromo-5-(2-methylsulfanylethylamino)-2-prop-2-enylpyridazin-3-one
CID 114438269
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-(3-hydroxybutylamino)-2-prop-2-enylpyridazin-3-one
CID 114439102
4-bromo-5-[2-(4-chlorophenyl)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 114435198
4-bromo-2-prop-2-enyl-5-[3-(triazol-1-yl)propylamino]pyridazin-3-one
CID 114441756
5-(2-aminopropylamino)-4-bromo-2-prop-2-enylpyridazin-3-one
CID 114445145
4-bromo-5-[2-(2-methylprop-2-enoxy)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 114468718
4-bromo-5-[2-(1H-imidazol-5-yl)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 114439378
4-bromo-5-(2-morpholin-4-ylethylamino)-2-prop-2-enylpyridazin-3-one
CID 114432525
4-bromo-5-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]-2-prop-2-enylpyridazin-3-one
CID 114441691

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(but-3-enylamino)-2-prop-2-enylpyridazin-3-one?
The IUPAC name of 4-bromo-5-(but-3-enylamino)-2-prop-2-enylpyridazin-3-one (CID 114441999) is 4-bromo-5-(but-3-enylamino)-2-prop-2-enylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-(but-3-enylamino)-2-prop-2-enylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-(but-3-enylamino)-2-prop-2-enylpyridazin-3-one is C=CCCNc1cnn(CC=C)c(=O)c1Br.
What is the InChIKey of 4-bromo-5-(but-3-enylamino)-2-prop-2-enylpyridazin-3-one?
The InChIKey is YHJGJCZGNWHUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O/c1-3-5-6-13-9-8-14-15(7-4-2)11(16)10(9)12/h3-4,8,13H,1-2,5-7H2.
What are the key properties of 4-bromo-5-(but-3-enylamino)-2-prop-2-enylpyridazin-3-one?
4-bromo-5-(but-3-enylamino)-2-prop-2-enylpyridazin-3-one has a molecular weight of 284.16 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(but-3-enylamino)-2-prop-2-enylpyridazin-3-one is sourced from PubChem (CID 114441999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).