4-(bromomethyl)-5-chloro-2-methylpyridazin-3-one

C6H6BrClN2O — CID 19081370

IUPAC4-(bromomethyl)-5-chloro-2-methylpyridazin-3-one
SMILESCn1ncc(Cl)c(CBr)c1=O
InChIInChI=1S/C6H6BrClN2O/c1-10-6(11)4(2-7)5(8)3-9-10/h3H,2H2,1H3
InChIKeyXMJLTXHQGSMOHG-UHFFFAOYSA-N
MW237.48 g/mol
LogP1.33
Rot. Bonds1

About 4-(bromomethyl)-5-chloro-2-methylpyridazin-3-one

4-(bromomethyl)-5-chloro-2-methylpyridazin-3-one (PubChem CID 19081370) has the molecular formula C6H6BrClN2O and a molecular weight of 237.48 g/mol. Its IUPAC name is 4-(bromomethyl)-5-chloro-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-(bromomethyl)-5-chloro-2-methylpyridazin-3-one
PubChem CID19081370
Molecular FormulaC6H6BrClN2O
Molecular Weight237.48 g/mol
Exact Mass235.94
IUPAC Name4-(bromomethyl)-5-chloro-2-methylpyridazin-3-one
SMILESCn1ncc(Cl)c(CBr)c1=O
InChIInChI=1S/C6H6BrClN2O/c1-10-6(11)4(2-7)5(8)3-9-10/h3H,2H2,1H3
InChIKeyXMJLTXHQGSMOHG-UHFFFAOYSA-N
XLogP1.33
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.48
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-(bromomethyl)-5-chloro-2-methylpyridazin-3-one?
The IUPAC name of 4-(bromomethyl)-5-chloro-2-methylpyridazin-3-one (CID 19081370) is 4-(bromomethyl)-5-chloro-2-methylpyridazin-3-one.
What is the SMILES notation for 4-(bromomethyl)-5-chloro-2-methylpyridazin-3-one?
The canonical SMILES for 4-(bromomethyl)-5-chloro-2-methylpyridazin-3-one is Cn1ncc(Cl)c(CBr)c1=O.
What is the InChIKey of 4-(bromomethyl)-5-chloro-2-methylpyridazin-3-one?
The InChIKey is XMJLTXHQGSMOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrClN2O/c1-10-6(11)4(2-7)5(8)3-9-10/h3H,2H2,1H3.
What are the key properties of 4-(bromomethyl)-5-chloro-2-methylpyridazin-3-one?
4-(bromomethyl)-5-chloro-2-methylpyridazin-3-one has a molecular weight of 237.48 g/mol, XLogP of 1.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-5-chloro-2-methylpyridazin-3-one is sourced from PubChem (CID 19081370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).