2-(4-bromobutyl)-4,5-dichloropyridazin-3-one

C8H9BrCl2N2O — CID 10614134

IUPAC2-(4-bromobutyl)-4,5-dichloropyridazin-3-one
SMILESO=c1c(Cl)c(Cl)cnn1CCCCBr
InChIInChI=1S/C8H9BrCl2N2O/c9-3-1-2-4-13-8(14)7(11)6(10)5-12-13/h5H,1-4H2
InChIKeyDJGOSPPUAAALQG-UHFFFAOYSA-N
MW299.98 g/mol
LogP2.73
Rot. Bonds4

About 2-(4-bromobutyl)-4,5-dichloropyridazin-3-one

2-(4-bromobutyl)-4,5-dichloropyridazin-3-one (PubChem CID 10614134) has the molecular formula C8H9BrCl2N2O and a molecular weight of 299.98 g/mol. Its IUPAC name is 2-(4-bromobutyl)-4,5-dichloropyridazin-3-one.

Molecular Properties

Compound Name2-(4-bromobutyl)-4,5-dichloropyridazin-3-one
PubChem CID10614134
Molecular FormulaC8H9BrCl2N2O
Molecular Weight299.98 g/mol
Exact Mass297.93
IUPAC Name2-(4-bromobutyl)-4,5-dichloropyridazin-3-one
SMILESO=c1c(Cl)c(Cl)cnn1CCCCBr
InChIInChI=1S/C8H9BrCl2N2O/c9-3-1-2-4-13-8(14)7(11)6(10)5-12-13/h5H,1-4H2
InChIKeyDJGOSPPUAAALQG-UHFFFAOYSA-N
XLogP2.73
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.98
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(4-bromobutyl)-4,5-dichloropyridazin-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

Related Compounds

3(2H)-Pyridazinone, 4,5-dichloro-2-(3-(dimethylamino)propyl)-, monohydrochloride
CID 209861
3(2H)-Pyridazinone, 4,5-dichloro-2-propyl-
CID 10655922
4,5-Dichloro-2-[3-(dimethylamino)propyl]pyridazin-3-one
CID 209862
2-(2-Bromoethyl)-4,5-dichloropyridazin-3-one
CID 10659749
2-Butyl-4,5-dichloropyridazin-3(2H)-one
CID 12351831
4,5-Dichloro-2-(cyclopropylmethyl)pyridazin-3(2h)-one
CID 19881234
2-(2-chloro-2-methylpropyl)-4,5-dichloro-3(2H)-pyridazinone
CID 23039512
4,5-Dichloro-2-(2-methylpropyl)pyridazin-3-one
CID 43089702
2-Butan-2-yl-4,5-dichloropyridazin-3-one
CID 61272264
4,5-Dichloro-2-(2,2-dimethylpropyl)pyridazin-3-one
CID 86127583
2-(6-Bromohexyl)-4,5-dichloropyridazin-3-one
CID 10496485
4,5-Dichloro-2-[4-(4,5-dichloro-6-oxopyridazin-1-yl)butyl]pyridazin-3-one
CID 10620012

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromobutyl)-4,5-dichloropyridazin-3-one?
The IUPAC name of 2-(4-bromobutyl)-4,5-dichloropyridazin-3-one (CID 10614134) is 2-(4-bromobutyl)-4,5-dichloropyridazin-3-one.
What is the SMILES notation for 2-(4-bromobutyl)-4,5-dichloropyridazin-3-one?
The canonical SMILES for 2-(4-bromobutyl)-4,5-dichloropyridazin-3-one is O=c1c(Cl)c(Cl)cnn1CCCCBr.
What is the InChIKey of 2-(4-bromobutyl)-4,5-dichloropyridazin-3-one?
The InChIKey is DJGOSPPUAAALQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrCl2N2O/c9-3-1-2-4-13-8(14)7(11)6(10)5-12-13/h5H,1-4H2.
What are the key properties of 2-(4-bromobutyl)-4,5-dichloropyridazin-3-one?
2-(4-bromobutyl)-4,5-dichloropyridazin-3-one has a molecular weight of 299.98 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromobutyl)-4,5-dichloropyridazin-3-one is sourced from PubChem (CID 10614134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).