5-amino-3-(bromomethyl)-1H-pyridazin-6-one

C5H6BrN3O — CID 177332380

IUPAC5-amino-3-(bromomethyl)-1H-pyridazin-6-one
SMILESNc1cc(CBr)n[nH]c1=O
InChIInChI=1S/C5H6BrN3O/c6-2-3-1-4(7)5(10)9-8-3/h1H,2H2,(H2,7,8)(H,9,10)
InChIKeyUHKGNJPNTIAQDN-UHFFFAOYSA-N
MW204.03 g/mol
LogP0.25
Rot. Bonds1

About 5-amino-3-(bromomethyl)-1H-pyridazin-6-one

5-amino-3-(bromomethyl)-1H-pyridazin-6-one (PubChem CID 177332380) has the molecular formula C5H6BrN3O and a molecular weight of 204.03 g/mol. Its IUPAC name is 5-amino-3-(bromomethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-amino-3-(bromomethyl)-1H-pyridazin-6-one
PubChem CID177332380
Molecular FormulaC5H6BrN3O
Molecular Weight204.03 g/mol
Exact Mass202.97
IUPAC Name5-amino-3-(bromomethyl)-1H-pyridazin-6-one
SMILESNc1cc(CBr)n[nH]c1=O
InChIInChI=1S/C5H6BrN3O/c6-2-3-1-4(7)5(10)9-8-3/h1H,2H2,(H2,7,8)(H,9,10)
InChIKeyUHKGNJPNTIAQDN-UHFFFAOYSA-N
XLogP0.25
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.03
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-amino-3-methyl-1H-pyridazin-6-one;ethane
CID 142523889
5-amino-3-[(2-methylphenyl)methyl]-1H-pyridazin-6-one
CID 117106648
5-amino-3-[(1-methylpiperidin-4-yl)methyl]-1H-pyridazin-6-one
CID 117105458
5-amino-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-pyridazin-6-one
CID 117106006
5-amino-3-cyclopentyl-1H-pyridazin-6-one
CID 117127183
5-bromo-3-ethyl-1H-pyridazin-6-one
CID 117106895
5-amino-3-pyridin-4-yl-1H-pyridazin-6-one;hydrate;hydrochloride
CID 20527782
5-amino-3-(furan-2-yl)-1H-pyridazin-6-one
CID 51589117
5-amino-3-(1-ethylpiperidin-2-yl)-1H-pyridazin-6-one
CID 117105901
5-bromo-3-(methoxymethyl)-1H-pyridazin-6-one
CID 117104948
5-(bromomethyl)-3-tert-butyl-1H-pyridazin-6-one
CID 82443438
5-amino-3-(4-butoxyphenyl)-1H-pyridazin-6-one
CID 82467525

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(bromomethyl)-1H-pyridazin-6-one?
The IUPAC name of 5-amino-3-(bromomethyl)-1H-pyridazin-6-one (CID 177332380) is 5-amino-3-(bromomethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 5-amino-3-(bromomethyl)-1H-pyridazin-6-one?
The canonical SMILES for 5-amino-3-(bromomethyl)-1H-pyridazin-6-one is Nc1cc(CBr)n[nH]c1=O.
What is the InChIKey of 5-amino-3-(bromomethyl)-1H-pyridazin-6-one?
The InChIKey is UHKGNJPNTIAQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6BrN3O/c6-2-3-1-4(7)5(10)9-8-3/h1H,2H2,(H2,7,8)(H,9,10).
What are the key properties of 5-amino-3-(bromomethyl)-1H-pyridazin-6-one?
5-amino-3-(bromomethyl)-1H-pyridazin-6-one has a molecular weight of 204.03 g/mol, XLogP of 0.25, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(bromomethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 177332380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).