1-(2,3-dihydroxypropyl)pyrrole-2,5-dione

C7H9NO4 — CID 54156412

IUPAC1-(2,3-dihydroxypropyl)pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CC(O)CO
InChIInChI=1S/C7H9NO4/c9-4-5(10)3-8-6(11)1-2-7(8)12/h1-2,5,9-10H,3-4H2
InChIKeyOLJCZIPXIIMXSS-UHFFFAOYSA-N
MW171.15 g/mol
LogP-1.74
Rot. Bonds3

About 1-(2,3-dihydroxypropyl)pyrrole-2,5-dione

1-(2,3-dihydroxypropyl)pyrrole-2,5-dione (PubChem CID 54156412) has the molecular formula C7H9NO4 and a molecular weight of 171.15 g/mol. Its IUPAC name is 1-(2,3-dihydroxypropyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2,3-dihydroxypropyl)pyrrole-2,5-dione
PubChem CID54156412
Molecular FormulaC7H9NO4
Molecular Weight171.15 g/mol
Exact Mass171.05
IUPAC Name1-(2,3-dihydroxypropyl)pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CC(O)CO
InChIInChI=1S/C7H9NO4/c9-4-5(10)3-8-6(11)1-2-7(8)12/h1-2,5,9-10H,3-4H2
InChIKeyOLJCZIPXIIMXSS-UHFFFAOYSA-N
XLogP-1.74
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.15
LogP ≤ 5-1.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroxypropyl)pyrrole-2,5-dione?
The IUPAC name of 1-(2,3-dihydroxypropyl)pyrrole-2,5-dione (CID 54156412) is 1-(2,3-dihydroxypropyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(2,3-dihydroxypropyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(2,3-dihydroxypropyl)pyrrole-2,5-dione is O=C1C=CC(=O)N1CC(O)CO.
What is the InChIKey of 1-(2,3-dihydroxypropyl)pyrrole-2,5-dione?
The InChIKey is OLJCZIPXIIMXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO4/c9-4-5(10)3-8-6(11)1-2-7(8)12/h1-2,5,9-10H,3-4H2.
What are the key properties of 1-(2,3-dihydroxypropyl)pyrrole-2,5-dione?
1-(2,3-dihydroxypropyl)pyrrole-2,5-dione has a molecular weight of 171.15 g/mol, XLogP of -1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroxypropyl)pyrrole-2,5-dione is sourced from PubChem (CID 54156412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).