pyrrolizine-1,3-dione

C7H5NO2 — CID 75295321

IUPACpyrrolizine-1,3-dione
SMILESO=C1CC(=O)n2cccc21
InChIInChI=1S/C7H5NO2/c9-6-4-7(10)8-3-1-2-5(6)8/h1-3H,4H2
InChIKeyNZLKZULMUFKEMI-UHFFFAOYSA-N
MW135.12 g/mol
LogP0.71
Rot. Bonds

About pyrrolizine-1,3-dione

pyrrolizine-1,3-dione (PubChem CID 75295321) has the molecular formula C7H5NO2 and a molecular weight of 135.12 g/mol. Its IUPAC name is pyrrolizine-1,3-dione.

Molecular Properties

Compound Namepyrrolizine-1,3-dione
PubChem CID75295321
Molecular FormulaC7H5NO2
Molecular Weight135.12 g/mol
Exact Mass135.03
IUPAC Namepyrrolizine-1,3-dione
SMILESO=C1CC(=O)n2cccc21
InChIInChI=1S/C7H5NO2/c9-6-4-7(10)8-3-1-2-5(6)8/h1-3H,4H2
InChIKeyNZLKZULMUFKEMI-UHFFFAOYSA-N
XLogP0.71
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.12
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pyrrolizine-1,3-dione?
The IUPAC name of pyrrolizine-1,3-dione (CID 75295321) is pyrrolizine-1,3-dione.
What is the SMILES notation for pyrrolizine-1,3-dione?
The canonical SMILES for pyrrolizine-1,3-dione is O=C1CC(=O)n2cccc21.
What is the InChIKey of pyrrolizine-1,3-dione?
The InChIKey is NZLKZULMUFKEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO2/c9-6-4-7(10)8-3-1-2-5(6)8/h1-3H,4H2.
What are the key properties of pyrrolizine-1,3-dione?
pyrrolizine-1,3-dione has a molecular weight of 135.12 g/mol, XLogP of 0.71, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolizine-1,3-dione is sourced from PubChem (CID 75295321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).