4,5-dibromo-2-[2-(4-nitrophenyl)ethyl]pyridazin-3-one

C12H9Br2N3O3 — CID 114386384

IUPAC4,5-dibromo-2-[2-(4-nitrophenyl)ethyl]pyridazin-3-one
SMILESO=c1c(Br)c(Br)cnn1CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H9Br2N3O3/c13-10-7-15-16(12(18)11(10)14)6-5-8-1-3-9(4-2-8)17(19)20/h1-4,7H,5-6H2
InChIKeyIJUXUVSDGCTXGQ-UHFFFAOYSA-N
MW403.03 g/mol
LogP2.92
Rot. Bonds4

About 4,5-dibromo-2-[2-(4-nitrophenyl)ethyl]pyridazin-3-one

4,5-dibromo-2-[2-(4-nitrophenyl)ethyl]pyridazin-3-one (PubChem CID 114386384) has the molecular formula C12H9Br2N3O3 and a molecular weight of 403.03 g/mol. Its IUPAC name is 4,5-dibromo-2-[2-(4-nitrophenyl)ethyl]pyridazin-3-one.

Molecular Properties

Compound Name4,5-dibromo-2-[2-(4-nitrophenyl)ethyl]pyridazin-3-one
PubChem CID114386384
Molecular FormulaC12H9Br2N3O3
Molecular Weight403.03 g/mol
Exact Mass400.90
IUPAC Name4,5-dibromo-2-[2-(4-nitrophenyl)ethyl]pyridazin-3-one
SMILESO=c1c(Br)c(Br)cnn1CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H9Br2N3O3/c13-10-7-15-16(12(18)11(10)14)6-5-8-1-3-9(4-2-8)17(19)20/h1-4,7H,5-6H2
InChIKeyIJUXUVSDGCTXGQ-UHFFFAOYSA-N
XLogP2.92
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.03
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-2-[2-(4-nitrophenyl)ethyl]pyridazin-3-one?
The IUPAC name of 4,5-dibromo-2-[2-(4-nitrophenyl)ethyl]pyridazin-3-one (CID 114386384) is 4,5-dibromo-2-[2-(4-nitrophenyl)ethyl]pyridazin-3-one.
What is the SMILES notation for 4,5-dibromo-2-[2-(4-nitrophenyl)ethyl]pyridazin-3-one?
The canonical SMILES for 4,5-dibromo-2-[2-(4-nitrophenyl)ethyl]pyridazin-3-one is O=c1c(Br)c(Br)cnn1CCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4,5-dibromo-2-[2-(4-nitrophenyl)ethyl]pyridazin-3-one?
The InChIKey is IJUXUVSDGCTXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Br2N3O3/c13-10-7-15-16(12(18)11(10)14)6-5-8-1-3-9(4-2-8)17(19)20/h1-4,7H,5-6H2.
What are the key properties of 4,5-dibromo-2-[2-(4-nitrophenyl)ethyl]pyridazin-3-one?
4,5-dibromo-2-[2-(4-nitrophenyl)ethyl]pyridazin-3-one has a molecular weight of 403.03 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-2-[2-(4-nitrophenyl)ethyl]pyridazin-3-one is sourced from PubChem (CID 114386384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).