2-(pyridazin-3-ylmethyl)isoindole-1,3-dione

C13H9N3O2 — CID 66630616

IUPAC2-(pyridazin-3-ylmethyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1cccnn1
InChIInChI=1S/C13H9N3O2/c17-12-10-5-1-2-6-11(10)13(18)16(12)8-9-4-3-7-14-15-9/h1-7H,8H2
InChIKeyCLRUPLDDHYSZHE-UHFFFAOYSA-N
MW239.23 g/mol
LogP1.27
Rot. Bonds2

About 2-(pyridazin-3-ylmethyl)isoindole-1,3-dione

2-(pyridazin-3-ylmethyl)isoindole-1,3-dione (PubChem CID 66630616) has the molecular formula C13H9N3O2 and a molecular weight of 239.23 g/mol. Its IUPAC name is 2-(pyridazin-3-ylmethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(pyridazin-3-ylmethyl)isoindole-1,3-dione
PubChem CID66630616
Molecular FormulaC13H9N3O2
Molecular Weight239.23 g/mol
Exact Mass239.07
IUPAC Name2-(pyridazin-3-ylmethyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1cccnn1
InChIInChI=1S/C13H9N3O2/c17-12-10-5-1-2-6-11(10)13(18)16(12)8-9-4-3-7-14-15-9/h1-7H,8H2
InChIKeyCLRUPLDDHYSZHE-UHFFFAOYSA-N
XLogP1.27
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(pyridazin-3-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 106898351
2-[[2-(aminomethyl)-3-pyridinyl]methyl]isoindole-1,3-dione;hydrochloride
CID 67101110
2-[(5-chloropyrazin-2-yl)methyl]isoindole-1,3-dione
CID 103054453
2-[(1,3-dioxoisoindol-2-yl)methyl]pyridine-4-carboxylic acid
CID 114324415
2-[(1-propan-2-ylpyrazol-3-yl)methyl]isoindole-1,3-dione
CID 91969599
(4Z)-4-(furan-2-ylmethylidene)-2-(pyridin-2-ylmethyl)isoquinoline-1,3-dione
CID 8002094
2-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]isoindole-1,3-dione
CID 91901612
2-[[3-bromo-5-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]isoindole-1,3-dione
CID 15417918
2-[[2-(trifluoromethyl)-3-pyridinyl]methyl]isoindole-1,3-dione
CID 171372642
2-[[1-(1,4-dioxonaphthalen-2-yl)triazol-4-yl]methyl]isoindole-1,3-dione
CID 73351877
2-[(3,4,5-trihydroxyphenyl)methyl]isoindole-1,3-dione
CID 91971420
2-[(4-phenylphenyl)methyl]isoindole-1,3-dione
CID 7663732

Frequently Asked Questions

What is the IUPAC name of 2-(pyridazin-3-ylmethyl)isoindole-1,3-dione?
The IUPAC name of 2-(pyridazin-3-ylmethyl)isoindole-1,3-dione (CID 66630616) is 2-(pyridazin-3-ylmethyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(pyridazin-3-ylmethyl)isoindole-1,3-dione?
The canonical SMILES for 2-(pyridazin-3-ylmethyl)isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1cccnn1.
What is the InChIKey of 2-(pyridazin-3-ylmethyl)isoindole-1,3-dione?
The InChIKey is CLRUPLDDHYSZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O2/c17-12-10-5-1-2-6-11(10)13(18)16(12)8-9-4-3-7-14-15-9/h1-7H,8H2.
What are the key properties of 2-(pyridazin-3-ylmethyl)isoindole-1,3-dione?
2-(pyridazin-3-ylmethyl)isoindole-1,3-dione has a molecular weight of 239.23 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridazin-3-ylmethyl)isoindole-1,3-dione is sourced from PubChem (CID 66630616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).