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

C11H6Br3N3O3 — CID 114386322

IUPAC4,5-dibromo-2-[(2-bromo-4-nitrophenyl)methyl]pyridazin-3-one
SMILESO=c1c(Br)c(Br)cnn1Cc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C11H6Br3N3O3/c12-8-3-7(17(19)20)2-1-6(8)5-16-11(18)10(14)9(13)4-15-16/h1-4H,5H2
InChIKeyPOJIJFQXYMPDBF-UHFFFAOYSA-N
MW467.90 g/mol
LogP3.49
Rot. Bonds3

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

4,5-dibromo-2-[(2-bromo-4-nitrophenyl)methyl]pyridazin-3-one (PubChem CID 114386322) has the molecular formula C11H6Br3N3O3 and a molecular weight of 467.90 g/mol. Its IUPAC name is 4,5-dibromo-2-[(2-bromo-4-nitrophenyl)methyl]pyridazin-3-one.

Molecular Properties

Compound Name4,5-dibromo-2-[(2-bromo-4-nitrophenyl)methyl]pyridazin-3-one
PubChem CID114386322
Molecular FormulaC11H6Br3N3O3
Molecular Weight467.90 g/mol
Exact Mass464.80
IUPAC Name4,5-dibromo-2-[(2-bromo-4-nitrophenyl)methyl]pyridazin-3-one
SMILESO=c1c(Br)c(Br)cnn1Cc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C11H6Br3N3O3/c12-8-3-7(17(19)20)2-1-6(8)5-16-11(18)10(14)9(13)4-15-16/h1-4H,5H2
InChIKeyPOJIJFQXYMPDBF-UHFFFAOYSA-N
XLogP3.49
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.90
LogP ≤ 53.49
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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Related Compounds

4,5-dibromo-2-[2-(4-nitrophenyl)ethyl]pyridazin-3-one
CID 114386384
1-[(2-bromo-4-nitrophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
CID 60792491
2-bromo-1-(bromomethyl)-4-nitrobenzene
CID 14644718
1-[(2-bromo-4-nitrophenyl)methyl]piperazine
CID 60795735
3-[(2-bromo-4-nitrophenyl)methyl]-1-methylimidazolidine-2,4-dione
CID 86798983
1-[1-[(2-bromo-4-nitrophenyl)methyl]pyrrol-3-yl]-N-methylmethanamine
CID 66403883
2-[(2-chloro-4-nitrophenyl)methyl]-1,2,4-triazine-3,5-dione
CID 134125289
1-[(2-bromo-4-nitrophenyl)methyl]-5-chloropyrimidine-2,4-dione
CID 66425169
5-(chloromethyl)-1-[(2,4-dinitrophenyl)methyl]-1,2,4-triazole
CID 66223733
4-bromo-N-[(2-bromo-4-nitrophenyl)methyl]-3,5-dimethylaniline
CID 107573669
N-[(2-bromo-4-nitrophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
CID 80688833
2-[1-[(2-bromo-4-nitrophenyl)methyl]pyrrol-2-yl]ethanamine
CID 66406053

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-2-[(2-bromo-4-nitrophenyl)methyl]pyridazin-3-one?
The IUPAC name of 4,5-dibromo-2-[(2-bromo-4-nitrophenyl)methyl]pyridazin-3-one (CID 114386322) is 4,5-dibromo-2-[(2-bromo-4-nitrophenyl)methyl]pyridazin-3-one.
What is the SMILES notation for 4,5-dibromo-2-[(2-bromo-4-nitrophenyl)methyl]pyridazin-3-one?
The canonical SMILES for 4,5-dibromo-2-[(2-bromo-4-nitrophenyl)methyl]pyridazin-3-one is O=c1c(Br)c(Br)cnn1Cc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of 4,5-dibromo-2-[(2-bromo-4-nitrophenyl)methyl]pyridazin-3-one?
The InChIKey is POJIJFQXYMPDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Br3N3O3/c12-8-3-7(17(19)20)2-1-6(8)5-16-11(18)10(14)9(13)4-15-16/h1-4H,5H2.
What are the key properties of 4,5-dibromo-2-[(2-bromo-4-nitrophenyl)methyl]pyridazin-3-one?
4,5-dibromo-2-[(2-bromo-4-nitrophenyl)methyl]pyridazin-3-one has a molecular weight of 467.90 g/mol, XLogP of 3.49, 3 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-bromo-4-nitrophenyl)methyl]pyridazin-3-one is sourced from PubChem (CID 114386322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).