4-[5-bromo-1-(1,1-dibromo-2-oxopropyl)-6-oxopyridazin-4-yl]oxybenzonitrile

C14H8Br3N3O3 — CID 10601660

IUPAC4-[5-bromo-1-(1,1-dibromo-2-oxopropyl)-6-oxopyridazin-4-yl]oxybenzonitrile
SMILESCC(=O)C(Br)(Br)n1ncc(Oc2ccc(C#N)cc2)c(Br)c1=O
InChIInChI=1S/C14H8Br3N3O3/c1-8(21)14(16,17)20-13(22)12(15)11(7-19-20)23-10-4-2-9(6-18)3-5-10/h2-5,7H,1H3
InChIKeyUWXHETPJXKCHAF-UHFFFAOYSA-N
MW505.95 g/mol
LogP3.66
Rot. Bonds4

About 4-[5-bromo-1-(1,1-dibromo-2-oxopropyl)-6-oxopyridazin-4-yl]oxybenzonitrile

4-[5-bromo-1-(1,1-dibromo-2-oxopropyl)-6-oxopyridazin-4-yl]oxybenzonitrile (PubChem CID 10601660) has the molecular formula C14H8Br3N3O3 and a molecular weight of 505.95 g/mol. Its IUPAC name is 4-[5-bromo-1-(1,1-dibromo-2-oxopropyl)-6-oxopyridazin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-[5-bromo-1-(1,1-dibromo-2-oxopropyl)-6-oxopyridazin-4-yl]oxybenzonitrile
PubChem CID10601660
Molecular FormulaC14H8Br3N3O3
Molecular Weight505.95 g/mol
Exact Mass502.81
IUPAC Name4-[5-bromo-1-(1,1-dibromo-2-oxopropyl)-6-oxopyridazin-4-yl]oxybenzonitrile
SMILESCC(=O)C(Br)(Br)n1ncc(Oc2ccc(C#N)cc2)c(Br)c1=O
InChIInChI=1S/C14H8Br3N3O3/c1-8(21)14(16,17)20-13(22)12(15)11(7-19-20)23-10-4-2-9(6-18)3-5-10/h2-5,7H,1H3
InChIKeyUWXHETPJXKCHAF-UHFFFAOYSA-N
XLogP3.66
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.95
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-chloro-4-(4-cyanophenoxy)-6-oxopyridazin-1-yl]methoxy]benzonitrile
CID 11280402
4-(4-cyanophenoxy)-3-methylbenzoic acid
CID 55040112
4-(1-methylpyrazol-4-yl)oxybenzonitrile
CID 83619748
tert-butyl 2-[4-(4-cyanophenoxy)pyrazol-1-yl]acetate
CID 166174661
acetic acid;4-[4-bromo-3-(hydroxymethyl)phenoxy]benzonitrile
CID 175073822
4-[4-bromo-2-(1-hydroxyethyl)phenoxy]benzonitrile
CID 82970383
[2-bromo-5-[4-(4-cyanophenoxy)-2-formylphenoxy]phenyl] acetate
CID 175674958
4-[[5-(1-acetylpiperidin-3-yl)-1H-pyrazol-4-yl]oxy]benzonitrile
CID 121305741
4-[4-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]phenoxy]benzonitrile
CID 168963409
N-(4-cyanophenoxy)acetamide
CID 174609340
4-(4-propanoylphenoxy)benzonitrile
CID 103604232
3-bromo-4-(1-ethylpyrazol-4-yl)oxybenzonitrile
CID 116801191

Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-1-(1,1-dibromo-2-oxopropyl)-6-oxopyridazin-4-yl]oxybenzonitrile?
The IUPAC name of 4-[5-bromo-1-(1,1-dibromo-2-oxopropyl)-6-oxopyridazin-4-yl]oxybenzonitrile (CID 10601660) is 4-[5-bromo-1-(1,1-dibromo-2-oxopropyl)-6-oxopyridazin-4-yl]oxybenzonitrile.
What is the SMILES notation for 4-[5-bromo-1-(1,1-dibromo-2-oxopropyl)-6-oxopyridazin-4-yl]oxybenzonitrile?
The canonical SMILES for 4-[5-bromo-1-(1,1-dibromo-2-oxopropyl)-6-oxopyridazin-4-yl]oxybenzonitrile is CC(=O)C(Br)(Br)n1ncc(Oc2ccc(C#N)cc2)c(Br)c1=O.
What is the InChIKey of 4-[5-bromo-1-(1,1-dibromo-2-oxopropyl)-6-oxopyridazin-4-yl]oxybenzonitrile?
The InChIKey is UWXHETPJXKCHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Br3N3O3/c1-8(21)14(16,17)20-13(22)12(15)11(7-19-20)23-10-4-2-9(6-18)3-5-10/h2-5,7H,1H3.
What are the key properties of 4-[5-bromo-1-(1,1-dibromo-2-oxopropyl)-6-oxopyridazin-4-yl]oxybenzonitrile?
4-[5-bromo-1-(1,1-dibromo-2-oxopropyl)-6-oxopyridazin-4-yl]oxybenzonitrile has a molecular weight of 505.95 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-1-(1,1-dibromo-2-oxopropyl)-6-oxopyridazin-4-yl]oxybenzonitrile is sourced from PubChem (CID 10601660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).