4-chloro-5-(5-fluoro-1,3-dihydroisoindol-2-yl)-4H-pyridazin-3-one

C12H9ClFN3O — CID 178188287

IUPAC4-chloro-5-(5-fluoro-1,3-dihydroisoindol-2-yl)-4H-pyridazin-3-one
SMILESO=C1N=NC=C(N2Cc3ccc(F)cc3C2)C1Cl
InChIInChI=1S/C12H9ClFN3O/c13-11-10(4-15-16-12(11)18)17-5-7-1-2-9(14)3-8(7)6-17/h1-4,11H,5-6H2
InChIKeyKOQJHZUHCITYJV-UHFFFAOYSA-N
MW265.68 g/mol
LogP2.58
Rot. Bonds1

About 4-chloro-5-(5-fluoro-1,3-dihydroisoindol-2-yl)-4H-pyridazin-3-one

4-chloro-5-(5-fluoro-1,3-dihydroisoindol-2-yl)-4H-pyridazin-3-one (PubChem CID 178188287) has the molecular formula C12H9ClFN3O and a molecular weight of 265.68 g/mol. Its IUPAC name is 4-chloro-5-(5-fluoro-1,3-dihydroisoindol-2-yl)-4H-pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-(5-fluoro-1,3-dihydroisoindol-2-yl)-4H-pyridazin-3-one
PubChem CID178188287
Molecular FormulaC12H9ClFN3O
Molecular Weight265.68 g/mol
Exact Mass265.04
IUPAC Name4-chloro-5-(5-fluoro-1,3-dihydroisoindol-2-yl)-4H-pyridazin-3-one
SMILESO=C1N=NC=C(N2Cc3ccc(F)cc3C2)C1Cl
InChIInChI=1S/C12H9ClFN3O/c13-11-10(4-15-16-12(11)18)17-5-7-1-2-9(14)3-8(7)6-17/h1-4,11H,5-6H2
InChIKeyKOQJHZUHCITYJV-UHFFFAOYSA-N
XLogP2.58
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.68
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(5-fluoro-1,3-dihydroisoindol-2-yl)-4H-pyridazin-3-one?
The IUPAC name of 4-chloro-5-(5-fluoro-1,3-dihydroisoindol-2-yl)-4H-pyridazin-3-one (CID 178188287) is 4-chloro-5-(5-fluoro-1,3-dihydroisoindol-2-yl)-4H-pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-(5-fluoro-1,3-dihydroisoindol-2-yl)-4H-pyridazin-3-one?
The canonical SMILES for 4-chloro-5-(5-fluoro-1,3-dihydroisoindol-2-yl)-4H-pyridazin-3-one is O=C1N=NC=C(N2Cc3ccc(F)cc3C2)C1Cl.
What is the InChIKey of 4-chloro-5-(5-fluoro-1,3-dihydroisoindol-2-yl)-4H-pyridazin-3-one?
The InChIKey is KOQJHZUHCITYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFN3O/c13-11-10(4-15-16-12(11)18)17-5-7-1-2-9(14)3-8(7)6-17/h1-4,11H,5-6H2.
What are the key properties of 4-chloro-5-(5-fluoro-1,3-dihydroisoindol-2-yl)-4H-pyridazin-3-one?
4-chloro-5-(5-fluoro-1,3-dihydroisoindol-2-yl)-4H-pyridazin-3-one has a molecular weight of 265.68 g/mol, XLogP of 2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(5-fluoro-1,3-dihydroisoindol-2-yl)-4H-pyridazin-3-one is sourced from PubChem (CID 178188287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).