3-(1-oxophthalazin-2-yl)pyrrolidine-2,5-dione

C12H9N3O3 — CID 178180661

IUPAC3-(1-oxophthalazin-2-yl)pyrrolidine-2,5-dione
SMILESO=C1CC(n2ncc3ccccc3c2=O)C(=O)N1
InChIInChI=1S/C12H9N3O3/c16-10-5-9(11(17)14-10)15-12(18)8-4-2-1-3-7(8)6-13-15/h1-4,6,9H,5H2,(H,14,16,17)
InChIKeyBZTIBHDZZPSKFS-UHFFFAOYSA-N
MW243.22 g/mol
LogP-0.02
Rot. Bonds1

About 3-(1-oxophthalazin-2-yl)pyrrolidine-2,5-dione

3-(1-oxophthalazin-2-yl)pyrrolidine-2,5-dione (PubChem CID 178180661) has the molecular formula C12H9N3O3 and a molecular weight of 243.22 g/mol. Its IUPAC name is 3-(1-oxophthalazin-2-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(1-oxophthalazin-2-yl)pyrrolidine-2,5-dione
PubChem CID178180661
Molecular FormulaC12H9N3O3
Molecular Weight243.22 g/mol
Exact Mass243.06
IUPAC Name3-(1-oxophthalazin-2-yl)pyrrolidine-2,5-dione
SMILESO=C1CC(n2ncc3ccccc3c2=O)C(=O)N1
InChIInChI=1S/C12H9N3O3/c16-10-5-9(11(17)14-10)15-12(18)8-4-2-1-3-7(8)6-13-15/h1-4,6,9H,5H2,(H,14,16,17)
InChIKeyBZTIBHDZZPSKFS-UHFFFAOYSA-N
XLogP-0.02
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-indazol-1-ylpiperidine-2,6-dione;hydrochloride
CID 155251099
3-[7-(hydroxymethyl)-1-oxophthalazin-2-yl]piperidine-2,6-dione
CID 172555183
2-pyrrolidin-3-ylphthalazin-1-one
CID 82105279
2-(4-methylcyclohexyl)phthalazin-1-one
CID 155730849
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]methyl]-1,2,3,4-tetrahydroquinoline-3-carboxamide
CID 176899227
3-(3-oxo-1,2-benzothiazol-2-yl)pyrrolidine-2,5-dione
CID 56843403
7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]amino]heptanoic acid
CID 171637107
4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]-2-methylpropan-2-yl]piperazine-1-carboxylic acid
CID 175430667
2-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-5-yl]oxyethyl carbamate
CID 175430666
2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzamide
CID 171724562
N-[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]tridecanamide
CID 170207210
3-[8-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione
CID 170209294

Frequently Asked Questions

What is the IUPAC name of 3-(1-oxophthalazin-2-yl)pyrrolidine-2,5-dione?
The IUPAC name of 3-(1-oxophthalazin-2-yl)pyrrolidine-2,5-dione (CID 178180661) is 3-(1-oxophthalazin-2-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(1-oxophthalazin-2-yl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-(1-oxophthalazin-2-yl)pyrrolidine-2,5-dione is O=C1CC(n2ncc3ccccc3c2=O)C(=O)N1.
What is the InChIKey of 3-(1-oxophthalazin-2-yl)pyrrolidine-2,5-dione?
The InChIKey is BZTIBHDZZPSKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O3/c16-10-5-9(11(17)14-10)15-12(18)8-4-2-1-3-7(8)6-13-15/h1-4,6,9H,5H2,(H,14,16,17).
What are the key properties of 3-(1-oxophthalazin-2-yl)pyrrolidine-2,5-dione?
3-(1-oxophthalazin-2-yl)pyrrolidine-2,5-dione has a molecular weight of 243.22 g/mol, XLogP of -0.02, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-oxophthalazin-2-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 178180661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).