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

C6H4BrF3N2O — CID 86715191

IUPAC3-(bromomethyl)-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESO=c1[nH]nc(CBr)cc1C(F)(F)F
InChIInChI=1S/C6H4BrF3N2O/c7-2-3-1-4(6(8,9)10)5(13)12-11-3/h1H,2H2,(H,12,13)
InChIKeyMSPKXXDHXUMTFV-UHFFFAOYSA-N
MW257.01 g/mol
LogP1.68
Rot. Bonds1

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

3-(bromomethyl)-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 86715191) has the molecular formula C6H4BrF3N2O and a molecular weight of 257.01 g/mol. Its IUPAC name is 3-(bromomethyl)-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-(bromomethyl)-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID86715191
Molecular FormulaC6H4BrF3N2O
Molecular Weight257.01 g/mol
Exact Mass255.95
IUPAC Name3-(bromomethyl)-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESO=c1[nH]nc(CBr)cc1C(F)(F)F
InChIInChI=1S/C6H4BrF3N2O/c7-2-3-1-4(6(8,9)10)5(13)12-11-3/h1H,2H2,(H,12,13)
InChIKeyMSPKXXDHXUMTFV-UHFFFAOYSA-N
XLogP1.68
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.01
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 3-(bromomethyl)-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 86715191) is 3-(bromomethyl)-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 3-(bromomethyl)-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 3-(bromomethyl)-5-(trifluoromethyl)-1H-pyridazin-6-one is O=c1[nH]nc(CBr)cc1C(F)(F)F.
What is the InChIKey of 3-(bromomethyl)-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is MSPKXXDHXUMTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrF3N2O/c7-2-3-1-4(6(8,9)10)5(13)12-11-3/h1H,2H2,(H,12,13).
What are the key properties of 3-(bromomethyl)-5-(trifluoromethyl)-1H-pyridazin-6-one?
3-(bromomethyl)-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 257.01 g/mol, XLogP of 1.68, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 86715191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).