5-(bromomethyl)-3-tert-butyl-1H-pyridazin-6-one

C9H13BrN2O — CID 82443438

IUPAC5-(bromomethyl)-3-tert-butyl-1H-pyridazin-6-one
SMILESCC(C)(C)c1cc(CBr)c(=O)[nH]n1
InChIInChI=1S/C9H13BrN2O/c1-9(2,3)7-4-6(5-10)8(13)12-11-7/h4H,5H2,1-3H3,(H,12,13)
InChIKeyVGCJOEGOHVTKNX-UHFFFAOYSA-N
MW245.12 g/mol
LogP1.96
Rot. Bonds1

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

5-(bromomethyl)-3-tert-butyl-1H-pyridazin-6-one (PubChem CID 82443438) has the molecular formula C9H13BrN2O and a molecular weight of 245.12 g/mol. Its IUPAC name is 5-(bromomethyl)-3-tert-butyl-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-(bromomethyl)-3-tert-butyl-1H-pyridazin-6-one
PubChem CID82443438
Molecular FormulaC9H13BrN2O
Molecular Weight245.12 g/mol
Exact Mass244.02
IUPAC Name5-(bromomethyl)-3-tert-butyl-1H-pyridazin-6-one
SMILESCC(C)(C)c1cc(CBr)c(=O)[nH]n1
InChIInChI=1S/C9H13BrN2O/c1-9(2,3)7-4-6(5-10)8(13)12-11-7/h4H,5H2,1-3H3,(H,12,13)
InChIKeyVGCJOEGOHVTKNX-UHFFFAOYSA-N
XLogP1.96
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.12
LogP ≤ 51.96
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 5-(bromomethyl)-3-tert-butyl-1H-pyridazin-6-one?
The IUPAC name of 5-(bromomethyl)-3-tert-butyl-1H-pyridazin-6-one (CID 82443438) is 5-(bromomethyl)-3-tert-butyl-1H-pyridazin-6-one.
What is the SMILES notation for 5-(bromomethyl)-3-tert-butyl-1H-pyridazin-6-one?
The canonical SMILES for 5-(bromomethyl)-3-tert-butyl-1H-pyridazin-6-one is CC(C)(C)c1cc(CBr)c(=O)[nH]n1.
What is the InChIKey of 5-(bromomethyl)-3-tert-butyl-1H-pyridazin-6-one?
The InChIKey is VGCJOEGOHVTKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O/c1-9(2,3)7-4-6(5-10)8(13)12-11-7/h4H,5H2,1-3H3,(H,12,13).
What are the key properties of 5-(bromomethyl)-3-tert-butyl-1H-pyridazin-6-one?
5-(bromomethyl)-3-tert-butyl-1H-pyridazin-6-one has a molecular weight of 245.12 g/mol, XLogP of 1.96, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-3-tert-butyl-1H-pyridazin-6-one is sourced from PubChem (CID 82443438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).