1-tritiopyrrole-2,5-dione

C4H3NO2 — CID 59061537

IUPAC1-tritiopyrrole-2,5-dione
SMILES[3H]N1C(=O)C=CC1=O
InChIInChI=1S/C4H3NO2/c6-3-1-2-4(7)5-3/h1-2H,(H,5,6,7)/i/hT
InChIKeyPEEHTFAAVSWFBL-MNYXATJNSA-N
MW99.08 g/mol
LogP-0.80
Rot. Bonds

About 1-tritiopyrrole-2,5-dione

1-tritiopyrrole-2,5-dione (PubChem CID 59061537) has the molecular formula C4H3NO2 and a molecular weight of 99.08 g/mol. Its IUPAC name is 1-tritiopyrrole-2,5-dione.

Molecular Properties

Compound Name1-tritiopyrrole-2,5-dione
PubChem CID59061537
Molecular FormulaC4H3NO2
Molecular Weight99.08 g/mol
Exact Mass99.02
IUPAC Name1-tritiopyrrole-2,5-dione
SMILES[3H]N1C(=O)C=CC1=O
InChIInChI=1S/C4H3NO2/c6-3-1-2-4(7)5-3/h1-2H,(H,5,6,7)/i/hT
InChIKeyPEEHTFAAVSWFBL-MNYXATJNSA-N
XLogP-0.80
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.08
LogP ≤ 5-0.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-tritiopyrrole-2,5-dione?
The IUPAC name of 1-tritiopyrrole-2,5-dione (CID 59061537) is 1-tritiopyrrole-2,5-dione.
What is the SMILES notation for 1-tritiopyrrole-2,5-dione?
The canonical SMILES for 1-tritiopyrrole-2,5-dione is [3H]N1C(=O)C=CC1=O.
What is the InChIKey of 1-tritiopyrrole-2,5-dione?
The InChIKey is PEEHTFAAVSWFBL-MNYXATJNSA-N. The full InChI is InChI=1S/C4H3NO2/c6-3-1-2-4(7)5-3/h1-2H,(H,5,6,7)/i/hT.
What are the key properties of 1-tritiopyrrole-2,5-dione?
1-tritiopyrrole-2,5-dione has a molecular weight of 99.08 g/mol, XLogP of -0.80, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tritiopyrrole-2,5-dione is sourced from PubChem (CID 59061537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).