2-(3-bromopropyl)-5-methylpyridazin-3-one

C8H11BrN2O — CID 106548478

IUPAC2-(3-bromopropyl)-5-methylpyridazin-3-one
SMILESCc1cnn(CCCBr)c(=O)c1
InChIInChI=1S/C8H11BrN2O/c1-7-5-8(12)11(10-6-7)4-2-3-9/h5-6H,2-4H2,1H3
InChIKeyGGTDAFKNDYVGRQ-UHFFFAOYSA-N
MW231.09 g/mol
LogP1.34
Rot. Bonds3

About 2-(3-bromopropyl)-5-methylpyridazin-3-one

2-(3-bromopropyl)-5-methylpyridazin-3-one (PubChem CID 106548478) has the molecular formula C8H11BrN2O and a molecular weight of 231.09 g/mol. Its IUPAC name is 2-(3-bromopropyl)-5-methylpyridazin-3-one.

Molecular Properties

Compound Name2-(3-bromopropyl)-5-methylpyridazin-3-one
PubChem CID106548478
Molecular FormulaC8H11BrN2O
Molecular Weight231.09 g/mol
Exact Mass230.01
IUPAC Name2-(3-bromopropyl)-5-methylpyridazin-3-one
SMILESCc1cnn(CCCBr)c(=O)c1
InChIInChI=1S/C8H11BrN2O/c1-7-5-8(12)11(10-6-7)4-2-3-9/h5-6H,2-4H2,1H3
InChIKeyGGTDAFKNDYVGRQ-UHFFFAOYSA-N
XLogP1.34
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.09
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3-bromopropyl)-5-methylpyridazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromopropyl)-5-methylpyridazin-3-one?
The IUPAC name of 2-(3-bromopropyl)-5-methylpyridazin-3-one (CID 106548478) is 2-(3-bromopropyl)-5-methylpyridazin-3-one.
What is the SMILES notation for 2-(3-bromopropyl)-5-methylpyridazin-3-one?
The canonical SMILES for 2-(3-bromopropyl)-5-methylpyridazin-3-one is Cc1cnn(CCCBr)c(=O)c1.
What is the InChIKey of 2-(3-bromopropyl)-5-methylpyridazin-3-one?
The InChIKey is GGTDAFKNDYVGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O/c1-7-5-8(12)11(10-6-7)4-2-3-9/h5-6H,2-4H2,1H3.
What are the key properties of 2-(3-bromopropyl)-5-methylpyridazin-3-one?
2-(3-bromopropyl)-5-methylpyridazin-3-one has a molecular weight of 231.09 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopropyl)-5-methylpyridazin-3-one is sourced from PubChem (CID 106548478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).