5-(1,3-dihydroisoindol-2-yl)-4-methylidenepyridazin-3-one

C13H11N3O — CID 154825837

IUPAC5-(1,3-dihydroisoindol-2-yl)-4-methylidenepyridazin-3-one
SMILESC=C1C(=O)N=NC=C1N1Cc2ccccc2C1
InChIInChI=1S/C13H11N3O/c1-9-12(6-14-15-13(9)17)16-7-10-4-2-3-5-11(10)8-16/h2-6H,1,7-8H2
InChIKeyWBZDDMROCMAESH-UHFFFAOYSA-N
MW225.25 g/mol
LogP2.39
Rot. Bonds1

About 5-(1,3-dihydroisoindol-2-yl)-4-methylidenepyridazin-3-one

5-(1,3-dihydroisoindol-2-yl)-4-methylidenepyridazin-3-one (PubChem CID 154825837) has the molecular formula C13H11N3O and a molecular weight of 225.25 g/mol. Its IUPAC name is 5-(1,3-dihydroisoindol-2-yl)-4-methylidenepyridazin-3-one.

Molecular Properties

Compound Name5-(1,3-dihydroisoindol-2-yl)-4-methylidenepyridazin-3-one
PubChem CID154825837
Molecular FormulaC13H11N3O
Molecular Weight225.25 g/mol
Exact Mass225.09
IUPAC Name5-(1,3-dihydroisoindol-2-yl)-4-methylidenepyridazin-3-one
SMILESC=C1C(=O)N=NC=C1N1Cc2ccccc2C1
InChIInChI=1S/C13H11N3O/c1-9-12(6-14-15-13(9)17)16-7-10-4-2-3-5-11(10)8-16/h2-6H,1,7-8H2
InChIKeyWBZDDMROCMAESH-UHFFFAOYSA-N
XLogP2.39
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dihydroisoindol-2-yl)-4-methylidenepyridazin-3-one?
The IUPAC name of 5-(1,3-dihydroisoindol-2-yl)-4-methylidenepyridazin-3-one (CID 154825837) is 5-(1,3-dihydroisoindol-2-yl)-4-methylidenepyridazin-3-one.
What is the SMILES notation for 5-(1,3-dihydroisoindol-2-yl)-4-methylidenepyridazin-3-one?
The canonical SMILES for 5-(1,3-dihydroisoindol-2-yl)-4-methylidenepyridazin-3-one is C=C1C(=O)N=NC=C1N1Cc2ccccc2C1.
What is the InChIKey of 5-(1,3-dihydroisoindol-2-yl)-4-methylidenepyridazin-3-one?
The InChIKey is WBZDDMROCMAESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O/c1-9-12(6-14-15-13(9)17)16-7-10-4-2-3-5-11(10)8-16/h2-6H,1,7-8H2.
What are the key properties of 5-(1,3-dihydroisoindol-2-yl)-4-methylidenepyridazin-3-one?
5-(1,3-dihydroisoindol-2-yl)-4-methylidenepyridazin-3-one has a molecular weight of 225.25 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dihydroisoindol-2-yl)-4-methylidenepyridazin-3-one is sourced from PubChem (CID 154825837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).