4-bromo-5-(butan-2-ylamino)-2-prop-2-enylpyridazin-3-one

C11H16BrN3O — CID 114431484

IUPAC4-bromo-5-(butan-2-ylamino)-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NC(C)CC)c(Br)c1=O
InChIInChI=1S/C11H16BrN3O/c1-4-6-15-11(16)10(12)9(7-13-15)14-8(3)5-2/h4,7-8,14H,1,5-6H2,2-3H3
InChIKeyWJVNGCGUBGFNAT-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.40
Rot. Bonds5

About 4-bromo-5-(butan-2-ylamino)-2-prop-2-enylpyridazin-3-one

4-bromo-5-(butan-2-ylamino)-2-prop-2-enylpyridazin-3-one (PubChem CID 114431484) has the molecular formula C11H16BrN3O and a molecular weight of 286.17 g/mol. Its IUPAC name is 4-bromo-5-(butan-2-ylamino)-2-prop-2-enylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-(butan-2-ylamino)-2-prop-2-enylpyridazin-3-one
PubChem CID114431484
Molecular FormulaC11H16BrN3O
Molecular Weight286.17 g/mol
Exact Mass285.05
IUPAC Name4-bromo-5-(butan-2-ylamino)-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NC(C)CC)c(Br)c1=O
InChIInChI=1S/C11H16BrN3O/c1-4-6-15-11(16)10(12)9(7-13-15)14-8(3)5-2/h4,7-8,14H,1,5-6H2,2-3H3
InChIKeyWJVNGCGUBGFNAT-UHFFFAOYSA-N
XLogP2.40
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-5-(heptan-2-ylamino)-2-prop-2-enylpyridazin-3-one
CID 114435365
4-bromo-5-[1-(dimethylamino)propan-2-ylamino]-2-prop-2-enylpyridazin-3-one
CID 114440974
4-bromo-5-(1-methoxypropan-2-ylamino)-2-prop-2-enylpyridazin-3-one
CID 114432108
4-bromo-5-(2-methylbutylamino)-2-prop-2-enylpyridazin-3-one
CID 114437359
4-bromo-5-[(1-hydroxy-4-methylpentan-3-yl)amino]-2-prop-2-enylpyridazin-3-one
CID 106350571
ethyl 2-[(5-bromo-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]propanoate
CID 114435733
4-bromo-5-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-prop-2-enylpyridazin-3-one
CID 114439973
2-[(5-bromo-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]-N,N-diethylpropanamide
CID 114441577
5-(2-aminopropylamino)-4-bromo-2-prop-2-enylpyridazin-3-one
CID 114445145
5-[(1-amino-2,3-dimethylbutan-2-yl)amino]-4-bromo-2-prop-2-enylpyridazin-3-one
CID 114446868
4-bromo-5-(butan-2-ylamino)-2-methylpyridazin-3-one
CID 115623899
4-bromo-2-prop-2-enyl-5-[1-(1H-pyrazol-4-yl)ethylamino]pyridazin-3-one
CID 106214190

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(butan-2-ylamino)-2-prop-2-enylpyridazin-3-one?
The IUPAC name of 4-bromo-5-(butan-2-ylamino)-2-prop-2-enylpyridazin-3-one (CID 114431484) is 4-bromo-5-(butan-2-ylamino)-2-prop-2-enylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-(butan-2-ylamino)-2-prop-2-enylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-(butan-2-ylamino)-2-prop-2-enylpyridazin-3-one is C=CCn1ncc(NC(C)CC)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-(butan-2-ylamino)-2-prop-2-enylpyridazin-3-one?
The InChIKey is WJVNGCGUBGFNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O/c1-4-6-15-11(16)10(12)9(7-13-15)14-8(3)5-2/h4,7-8,14H,1,5-6H2,2-3H3.
What are the key properties of 4-bromo-5-(butan-2-ylamino)-2-prop-2-enylpyridazin-3-one?
4-bromo-5-(butan-2-ylamino)-2-prop-2-enylpyridazin-3-one has a molecular weight of 286.17 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(butan-2-ylamino)-2-prop-2-enylpyridazin-3-one is sourced from PubChem (CID 114431484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).