3-(bromomethyl)-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one

C7H6BrF3N2O — CID 171492936

IUPAC3-(bromomethyl)-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCc1c(CBr)n[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C7H6BrF3N2O/c1-3-4(2-8)12-13-6(14)5(3)7(9,10)11/h2H2,1H3,(H,13,14)
InChIKeyMMGQJDZJSLWARZ-UHFFFAOYSA-N
MW271.04 g/mol
LogP1.99
Rot. Bonds1

About 3-(bromomethyl)-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one

3-(bromomethyl)-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 171492936) has the molecular formula C7H6BrF3N2O and a molecular weight of 271.04 g/mol. Its IUPAC name is 3-(bromomethyl)-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-(bromomethyl)-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID171492936
Molecular FormulaC7H6BrF3N2O
Molecular Weight271.04 g/mol
Exact Mass269.96
IUPAC Name3-(bromomethyl)-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCc1c(CBr)n[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C7H6BrF3N2O/c1-3-4(2-8)12-13-6(14)5(3)7(9,10)11/h2H2,1H3,(H,13,14)
InChIKeyMMGQJDZJSLWARZ-UHFFFAOYSA-N
XLogP1.99
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.04
LogP ≤ 51.99
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)-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 3-(bromomethyl)-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 171492936) is 3-(bromomethyl)-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 3-(bromomethyl)-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 3-(bromomethyl)-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one is Cc1c(CBr)n[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 3-(bromomethyl)-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is MMGQJDZJSLWARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrF3N2O/c1-3-4(2-8)12-13-6(14)5(3)7(9,10)11/h2H2,1H3,(H,13,14).
What are the key properties of 3-(bromomethyl)-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one?
3-(bromomethyl)-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 271.04 g/mol, XLogP of 1.99, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 171492936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).