4,5-dibromo-2-(2,3-dichloro-2-methylpropyl)pyridazin-3-one

C8H8Br2Cl2N2O — CID 23039523

IUPAC4,5-dibromo-2-(2,3-dichloro-2-methylpropyl)pyridazin-3-one
SMILESCC(Cl)(CCl)Cn1ncc(Br)c(Br)c1=O
InChIInChI=1S/C8H8Br2Cl2N2O/c1-8(12,3-11)4-14-7(15)6(10)5(9)2-13-14/h2H,3-4H2,1H3
InChIKeyKXFQCMQJPAYPSI-UHFFFAOYSA-N
MW378.88 g/mol
LogP3.00
Rot. Bonds3

About 4,5-dibromo-2-(2,3-dichloro-2-methylpropyl)pyridazin-3-one

4,5-dibromo-2-(2,3-dichloro-2-methylpropyl)pyridazin-3-one (PubChem CID 23039523) has the molecular formula C8H8Br2Cl2N2O and a molecular weight of 378.88 g/mol. Its IUPAC name is 4,5-dibromo-2-(2,3-dichloro-2-methylpropyl)pyridazin-3-one.

Molecular Properties

Compound Name4,5-dibromo-2-(2,3-dichloro-2-methylpropyl)pyridazin-3-one
PubChem CID23039523
Molecular FormulaC8H8Br2Cl2N2O
Molecular Weight378.88 g/mol
Exact Mass375.84
IUPAC Name4,5-dibromo-2-(2,3-dichloro-2-methylpropyl)pyridazin-3-one
SMILESCC(Cl)(CCl)Cn1ncc(Br)c(Br)c1=O
InChIInChI=1S/C8H8Br2Cl2N2O/c1-8(12,3-11)4-14-7(15)6(10)5(9)2-13-14/h2H,3-4H2,1H3
InChIKeyKXFQCMQJPAYPSI-UHFFFAOYSA-N
XLogP3.00
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.88
LogP ≤ 53.00
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 4,5-dibromo-2-(2,3-dichloro-2-methylpropyl)pyridazin-3-one?
The IUPAC name of 4,5-dibromo-2-(2,3-dichloro-2-methylpropyl)pyridazin-3-one (CID 23039523) is 4,5-dibromo-2-(2,3-dichloro-2-methylpropyl)pyridazin-3-one.
What is the SMILES notation for 4,5-dibromo-2-(2,3-dichloro-2-methylpropyl)pyridazin-3-one?
The canonical SMILES for 4,5-dibromo-2-(2,3-dichloro-2-methylpropyl)pyridazin-3-one is CC(Cl)(CCl)Cn1ncc(Br)c(Br)c1=O.
What is the InChIKey of 4,5-dibromo-2-(2,3-dichloro-2-methylpropyl)pyridazin-3-one?
The InChIKey is KXFQCMQJPAYPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Br2Cl2N2O/c1-8(12,3-11)4-14-7(15)6(10)5(9)2-13-14/h2H,3-4H2,1H3.
What are the key properties of 4,5-dibromo-2-(2,3-dichloro-2-methylpropyl)pyridazin-3-one?
4,5-dibromo-2-(2,3-dichloro-2-methylpropyl)pyridazin-3-one has a molecular weight of 378.88 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-2-(2,3-dichloro-2-methylpropyl)pyridazin-3-one is sourced from PubChem (CID 23039523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).