6-bromo-4,5-dichloro-2-(oxan-2-yl)-1H-pyridazine

C9H11BrCl2N2O — CID 170170804

IUPAC6-bromo-4,5-dichloro-2-(oxan-2-yl)-1H-pyridazine
SMILESClC1=CN(C2CCCCO2)NC(Br)=C1Cl
InChIInChI=1S/C9H11BrCl2N2O/c10-9-8(12)6(11)5-14(13-9)7-3-1-2-4-15-7/h5,7,13H,1-4H2
InChIKeyQPSCBSWEILPYKE-UHFFFAOYSA-N
MW314.01 g/mol
LogP3.22
Rot. Bonds1

About 6-bromo-4,5-dichloro-2-(oxan-2-yl)-1H-pyridazine

6-bromo-4,5-dichloro-2-(oxan-2-yl)-1H-pyridazine (PubChem CID 170170804) has the molecular formula C9H11BrCl2N2O and a molecular weight of 314.01 g/mol. Its IUPAC name is 6-bromo-4,5-dichloro-2-(oxan-2-yl)-1H-pyridazine.

Molecular Properties

Compound Name6-bromo-4,5-dichloro-2-(oxan-2-yl)-1H-pyridazine
PubChem CID170170804
Molecular FormulaC9H11BrCl2N2O
Molecular Weight314.01 g/mol
Exact Mass311.94
IUPAC Name6-bromo-4,5-dichloro-2-(oxan-2-yl)-1H-pyridazine
SMILESClC1=CN(C2CCCCO2)NC(Br)=C1Cl
InChIInChI=1S/C9H11BrCl2N2O/c10-9-8(12)6(11)5-14(13-9)7-3-1-2-4-15-7/h5,7,13H,1-4H2
InChIKeyQPSCBSWEILPYKE-UHFFFAOYSA-N
XLogP3.22
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.01
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4,5-dichloro-2-(oxan-2-yl)-1H-pyridazine?
The IUPAC name of 6-bromo-4,5-dichloro-2-(oxan-2-yl)-1H-pyridazine (CID 170170804) is 6-bromo-4,5-dichloro-2-(oxan-2-yl)-1H-pyridazine.
What is the SMILES notation for 6-bromo-4,5-dichloro-2-(oxan-2-yl)-1H-pyridazine?
The canonical SMILES for 6-bromo-4,5-dichloro-2-(oxan-2-yl)-1H-pyridazine is ClC1=CN(C2CCCCO2)NC(Br)=C1Cl.
What is the InChIKey of 6-bromo-4,5-dichloro-2-(oxan-2-yl)-1H-pyridazine?
The InChIKey is QPSCBSWEILPYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrCl2N2O/c10-9-8(12)6(11)5-14(13-9)7-3-1-2-4-15-7/h5,7,13H,1-4H2.
What are the key properties of 6-bromo-4,5-dichloro-2-(oxan-2-yl)-1H-pyridazine?
6-bromo-4,5-dichloro-2-(oxan-2-yl)-1H-pyridazine has a molecular weight of 314.01 g/mol, XLogP of 3.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4,5-dichloro-2-(oxan-2-yl)-1H-pyridazine is sourced from PubChem (CID 170170804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).