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

C7H9NO4 — CID 174963596

IUPAC1-(1,3-dihydroxypropyl)pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1C(O)CCO
InChIInChI=1S/C7H9NO4/c9-4-3-7(12)8-5(10)1-2-6(8)11/h1-2,7,9,12H,3-4H2
InChIKeyYTVBYKOXGQBNKZ-UHFFFAOYSA-N
MW171.15 g/mol
LogP-1.39
Rot. Bonds3

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

1-(1,3-dihydroxypropyl)pyrrole-2,5-dione (PubChem CID 174963596) has the molecular formula C7H9NO4 and a molecular weight of 171.15 g/mol. Its IUPAC name is 1-(1,3-dihydroxypropyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(1,3-dihydroxypropyl)pyrrole-2,5-dione
PubChem CID174963596
Molecular FormulaC7H9NO4
Molecular Weight171.15 g/mol
Exact Mass171.05
IUPAC Name1-(1,3-dihydroxypropyl)pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1C(O)CCO
InChIInChI=1S/C7H9NO4/c9-4-3-7(12)8-5(10)1-2-6(8)11/h1-2,7,9,12H,3-4H2
InChIKeyYTVBYKOXGQBNKZ-UHFFFAOYSA-N
XLogP-1.39
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 ≤ 5-1.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-hydroxypropyl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 22177285
N-(2,3-dihydroxypropyl) maleimide
CID 54156412
1-(2,2-Difluoro-3-hydroxypropyl)pyrrole-2,5-dione
CID 106172600
1-(3,3-Dihydroxypropyl)pyrrole-2,5-dione
CID 5255719
1-(3-Hydroxy-2-oxopropyl)pyrrole-2,5-dione
CID 11412609
N-(3-hydroxypropyl)-N-methylprop-2-enamide
CID 20318661
1-(4-Hydroxybutan-2-yl)pyrrole-2,5-dione
CID 20437108
N-(4-Hydroxybutyl)maleimide
CID 21661276
1-(1-Hydroxyethyl)pyrrole-2,5-dione
CID 21889542
1-(1-Hydroxypropyl)pyrrole-2,5-dione
CID 57054053
1-(1-Hydroxybutyl)pyrrole-2,5-dione
CID 57172879
1-[3-(2-Hydroxyethoxy)propyl]pyrrole-2,5-dione
CID 59992624

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dihydroxypropyl)pyrrole-2,5-dione?
The IUPAC name of 1-(1,3-dihydroxypropyl)pyrrole-2,5-dione (CID 174963596) is 1-(1,3-dihydroxypropyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(1,3-dihydroxypropyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(1,3-dihydroxypropyl)pyrrole-2,5-dione is O=C1C=CC(=O)N1C(O)CCO.
What is the InChIKey of 1-(1,3-dihydroxypropyl)pyrrole-2,5-dione?
The InChIKey is YTVBYKOXGQBNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO4/c9-4-3-7(12)8-5(10)1-2-6(8)11/h1-2,7,9,12H,3-4H2.
What are the key properties of 1-(1,3-dihydroxypropyl)pyrrole-2,5-dione?
1-(1,3-dihydroxypropyl)pyrrole-2,5-dione has a molecular weight of 171.15 g/mol, XLogP of -1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dihydroxypropyl)pyrrole-2,5-dione is sourced from PubChem (CID 174963596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).