5-bromo-4-(hex-1-yn-3-ylamino)-1H-pyridazin-6-one

C10H12BrN3O — CID 106231600

IUPAC5-bromo-4-(hex-1-yn-3-ylamino)-1H-pyridazin-6-one
SMILESC#CC(CCC)Nc1cn[nH]c(=O)c1Br
InChIInChI=1S/C10H12BrN3O/c1-3-5-7(4-2)13-8-6-12-14-10(15)9(8)11/h2,6-7H,3,5H2,1H3,(H2,13,14,15)
InChIKeyHTCBJLKZEUQEJI-UHFFFAOYSA-N
MW270.13 g/mol
LogP1.75
Rot. Bonds4

About 5-bromo-4-(hex-1-yn-3-ylamino)-1H-pyridazin-6-one

5-bromo-4-(hex-1-yn-3-ylamino)-1H-pyridazin-6-one (PubChem CID 106231600) has the molecular formula C10H12BrN3O and a molecular weight of 270.13 g/mol. Its IUPAC name is 5-bromo-4-(hex-1-yn-3-ylamino)-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-bromo-4-(hex-1-yn-3-ylamino)-1H-pyridazin-6-one
PubChem CID106231600
Molecular FormulaC10H12BrN3O
Molecular Weight270.13 g/mol
Exact Mass269.02
IUPAC Name5-bromo-4-(hex-1-yn-3-ylamino)-1H-pyridazin-6-one
SMILESC#CC(CCC)Nc1cn[nH]c(=O)c1Br
InChIInChI=1S/C10H12BrN3O/c1-3-5-7(4-2)13-8-6-12-14-10(15)9(8)11/h2,6-7H,3,5H2,1H3,(H2,13,14,15)
InChIKeyHTCBJLKZEUQEJI-UHFFFAOYSA-N
XLogP1.75
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-4-(pentan-2-ylamino)-1H-pyridazin-6-one
CID 115577041
5-bromo-4-(4-ethylsulfanylbutan-2-ylamino)-1H-pyridazin-6-one
CID 114386315
2-[(5-bromo-6-oxo-1H-pyridazin-4-yl)amino]-N-propylpropanamide
CID 115577016
4-bromo-5-(hex-1-yn-3-ylamino)-2-(2-methoxyethyl)pyridazin-3-one
CID 106231430
5-bromo-4-[(4-hydroxy-3-methylbutan-2-yl)amino]-1H-pyridazin-6-one
CID 114386278
5-bromo-4-(1-methoxypropan-2-ylamino)-1H-pyridazin-6-one
CID 115576956
5-bromo-4-(1-thiophen-2-ylpropylamino)-1H-pyridazin-6-one
CID 114386015
5-bromo-4-(2,3-dimethylbutylamino)-1H-pyridazin-6-one
CID 114386132
4-chloro-2-ethyl-5-(hex-1-yn-3-ylamino)pyridazin-3-one
CID 114161493
2-[(5-bromo-6-oxo-1H-pyridazin-4-yl)amino]-3-methylbutanamide
CID 106346090
3,5-dibromo-N-hex-1-yn-3-ylpyridin-2-amine
CID 106231623
5-bromo-4-(1-thiophen-2-ylethylamino)-1H-pyridazin-6-one
CID 115576984

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(hex-1-yn-3-ylamino)-1H-pyridazin-6-one?
The IUPAC name of 5-bromo-4-(hex-1-yn-3-ylamino)-1H-pyridazin-6-one (CID 106231600) is 5-bromo-4-(hex-1-yn-3-ylamino)-1H-pyridazin-6-one.
What is the SMILES notation for 5-bromo-4-(hex-1-yn-3-ylamino)-1H-pyridazin-6-one?
The canonical SMILES for 5-bromo-4-(hex-1-yn-3-ylamino)-1H-pyridazin-6-one is C#CC(CCC)Nc1cn[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-(hex-1-yn-3-ylamino)-1H-pyridazin-6-one?
The InChIKey is HTCBJLKZEUQEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3O/c1-3-5-7(4-2)13-8-6-12-14-10(15)9(8)11/h2,6-7H,3,5H2,1H3,(H2,13,14,15).
What are the key properties of 5-bromo-4-(hex-1-yn-3-ylamino)-1H-pyridazin-6-one?
5-bromo-4-(hex-1-yn-3-ylamino)-1H-pyridazin-6-one has a molecular weight of 270.13 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(hex-1-yn-3-ylamino)-1H-pyridazin-6-one is sourced from PubChem (CID 106231600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).