4,5-dibromo-2-(2-ethoxyethyl)pyridazin-3-one

C8H10Br2N2O2 — CID 115576886

IUPAC4,5-dibromo-2-(2-ethoxyethyl)pyridazin-3-one
SMILESCCOCCn1ncc(Br)c(Br)c1=O
InChIInChI=1S/C8H10Br2N2O2/c1-2-14-4-3-12-8(13)7(10)6(9)5-11-12/h5H,2-4H2,1H3
InChIKeyAPNAPQVAWGXNJP-UHFFFAOYSA-N
MW325.99 g/mol
LogP1.80
Rot. Bonds4

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

4,5-dibromo-2-(2-ethoxyethyl)pyridazin-3-one (PubChem CID 115576886) has the molecular formula C8H10Br2N2O2 and a molecular weight of 325.99 g/mol. Its IUPAC name is 4,5-dibromo-2-(2-ethoxyethyl)pyridazin-3-one.

Molecular Properties

Compound Name4,5-dibromo-2-(2-ethoxyethyl)pyridazin-3-one
PubChem CID115576886
Molecular FormulaC8H10Br2N2O2
Molecular Weight325.99 g/mol
Exact Mass323.91
IUPAC Name4,5-dibromo-2-(2-ethoxyethyl)pyridazin-3-one
SMILESCCOCCn1ncc(Br)c(Br)c1=O
InChIInChI=1S/C8H10Br2N2O2/c1-2-14-4-3-12-8(13)7(10)6(9)5-11-12/h5H,2-4H2,1H3
InChIKeyAPNAPQVAWGXNJP-UHFFFAOYSA-N
XLogP1.80
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.99
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-2-(2-ethoxyethyl)pyridazin-3-one?
The IUPAC name of 4,5-dibromo-2-(2-ethoxyethyl)pyridazin-3-one (CID 115576886) is 4,5-dibromo-2-(2-ethoxyethyl)pyridazin-3-one.
What is the SMILES notation for 4,5-dibromo-2-(2-ethoxyethyl)pyridazin-3-one?
The canonical SMILES for 4,5-dibromo-2-(2-ethoxyethyl)pyridazin-3-one is CCOCCn1ncc(Br)c(Br)c1=O.
What is the InChIKey of 4,5-dibromo-2-(2-ethoxyethyl)pyridazin-3-one?
The InChIKey is APNAPQVAWGXNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10Br2N2O2/c1-2-14-4-3-12-8(13)7(10)6(9)5-11-12/h5H,2-4H2,1H3.
What are the key properties of 4,5-dibromo-2-(2-ethoxyethyl)pyridazin-3-one?
4,5-dibromo-2-(2-ethoxyethyl)pyridazin-3-one has a molecular weight of 325.99 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-2-(2-ethoxyethyl)pyridazin-3-one is sourced from PubChem (CID 115576886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).