1-hydroxypyrrol-1-ium-2,5-dione

C4H4NO3+ — CID 173057051

IUPAC1-hydroxypyrrol-1-ium-2,5-dione
SMILESO=C1C=CC(=O)[NH+]1O
InChIInChI=1S/C4H3NO3/c6-3-1-2-4(7)5(3)8/h1-2,8H/p+1
InChIKeyBUXKULRFRATXSI-UHFFFAOYSA-O
MW114.08 g/mol
LogP-2.12
Rot. Bonds

About 1-hydroxypyrrol-1-ium-2,5-dione

1-hydroxypyrrol-1-ium-2,5-dione (PubChem CID 173057051) has the molecular formula C4H4NO3+ and a molecular weight of 114.08 g/mol. Its IUPAC name is 1-hydroxypyrrol-1-ium-2,5-dione.

Molecular Properties

Compound Name1-hydroxypyrrol-1-ium-2,5-dione
PubChem CID173057051
Molecular FormulaC4H4NO3+
Molecular Weight114.08 g/mol
Exact Mass114.02
IUPAC Name1-hydroxypyrrol-1-ium-2,5-dione
SMILESO=C1C=CC(=O)[NH+]1O
InChIInChI=1S/C4H3NO3/c6-3-1-2-4(7)5(3)8/h1-2,8H/p+1
InChIKeyBUXKULRFRATXSI-UHFFFAOYSA-O
XLogP-2.12
TPSA58.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.08
LogP ≤ 5-2.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxypyrrol-1-ium-2,5-dione?
The IUPAC name of 1-hydroxypyrrol-1-ium-2,5-dione (CID 173057051) is 1-hydroxypyrrol-1-ium-2,5-dione.
What is the SMILES notation for 1-hydroxypyrrol-1-ium-2,5-dione?
The canonical SMILES for 1-hydroxypyrrol-1-ium-2,5-dione is O=C1C=CC(=O)[NH+]1O.
What is the InChIKey of 1-hydroxypyrrol-1-ium-2,5-dione?
The InChIKey is BUXKULRFRATXSI-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H3NO3/c6-3-1-2-4(7)5(3)8/h1-2,8H/p+1.
What are the key properties of 1-hydroxypyrrol-1-ium-2,5-dione?
1-hydroxypyrrol-1-ium-2,5-dione has a molecular weight of 114.08 g/mol, XLogP of -2.12, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxypyrrol-1-ium-2,5-dione is sourced from PubChem (CID 173057051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).