4,5-dibromo-6-nitro-2-(2-oxopropyl)pyridazin-3-one

C7H5Br2N3O4 — CID 10546087

IUPAC4,5-dibromo-6-nitro-2-(2-oxopropyl)pyridazin-3-one
SMILESCC(=O)Cn1nc([N+](=O)[O-])c(Br)c(Br)c1=O
InChIInChI=1S/C7H5Br2N3O4/c1-3(13)2-11-7(14)5(9)4(8)6(10-11)12(15)16/h2H2,1H3
InChIKeyXPGDFVNKCHOJCU-UHFFFAOYSA-N
MW354.94 g/mol
LogP1.27
Rot. Bonds3

About 4,5-dibromo-6-nitro-2-(2-oxopropyl)pyridazin-3-one

4,5-dibromo-6-nitro-2-(2-oxopropyl)pyridazin-3-one (PubChem CID 10546087) has the molecular formula C7H5Br2N3O4 and a molecular weight of 354.94 g/mol. Its IUPAC name is 4,5-dibromo-6-nitro-2-(2-oxopropyl)pyridazin-3-one.

Molecular Properties

Compound Name4,5-dibromo-6-nitro-2-(2-oxopropyl)pyridazin-3-one
PubChem CID10546087
Molecular FormulaC7H5Br2N3O4
Molecular Weight354.94 g/mol
Exact Mass352.86
IUPAC Name4,5-dibromo-6-nitro-2-(2-oxopropyl)pyridazin-3-one
SMILESCC(=O)Cn1nc([N+](=O)[O-])c(Br)c(Br)c1=O
InChIInChI=1S/C7H5Br2N3O4/c1-3(13)2-11-7(14)5(9)4(8)6(10-11)12(15)16/h2H2,1H3
InChIKeyXPGDFVNKCHOJCU-UHFFFAOYSA-N
XLogP1.27
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.94
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4,5-dibromo-6-nitro-2-(2-oxopropyl)pyridazin-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

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-6-nitro-2-(2-oxopropyl)pyridazin-3-one?
The IUPAC name of 4,5-dibromo-6-nitro-2-(2-oxopropyl)pyridazin-3-one (CID 10546087) is 4,5-dibromo-6-nitro-2-(2-oxopropyl)pyridazin-3-one.
What is the SMILES notation for 4,5-dibromo-6-nitro-2-(2-oxopropyl)pyridazin-3-one?
The canonical SMILES for 4,5-dibromo-6-nitro-2-(2-oxopropyl)pyridazin-3-one is CC(=O)Cn1nc([N+](=O)[O-])c(Br)c(Br)c1=O.
What is the InChIKey of 4,5-dibromo-6-nitro-2-(2-oxopropyl)pyridazin-3-one?
The InChIKey is XPGDFVNKCHOJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Br2N3O4/c1-3(13)2-11-7(14)5(9)4(8)6(10-11)12(15)16/h2H2,1H3.
What are the key properties of 4,5-dibromo-6-nitro-2-(2-oxopropyl)pyridazin-3-one?
4,5-dibromo-6-nitro-2-(2-oxopropyl)pyridazin-3-one has a molecular weight of 354.94 g/mol, XLogP of 1.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-6-nitro-2-(2-oxopropyl)pyridazin-3-one is sourced from PubChem (CID 10546087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).