3-tritiopyrrole-2,5-dione

C4H3NO2 — CID 91559909

IUPAC3-tritiopyrrole-2,5-dione
SMILES[3H]C1=CC(=O)NC1=O
InChIInChI=1S/C4H3NO2/c6-3-1-2-4(7)5-3/h1-2H,(H,5,6,7)/i1T
InChIKeyPEEHTFAAVSWFBL-CNRUNOGKSA-N
MW99.08 g/mol
LogP-0.80
Rot. Bonds

About 3-tritiopyrrole-2,5-dione

3-tritiopyrrole-2,5-dione (PubChem CID 91559909) has the molecular formula C4H3NO2 and a molecular weight of 99.08 g/mol. Its IUPAC name is 3-tritiopyrrole-2,5-dione.

Molecular Properties

Compound Name3-tritiopyrrole-2,5-dione
PubChem CID91559909
Molecular FormulaC4H3NO2
Molecular Weight99.08 g/mol
Exact Mass99.02
IUPAC Name3-tritiopyrrole-2,5-dione
SMILES[3H]C1=CC(=O)NC1=O
InChIInChI=1S/C4H3NO2/c6-3-1-2-4(7)5-3/h1-2H,(H,5,6,7)/i1T
InChIKeyPEEHTFAAVSWFBL-CNRUNOGKSA-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 3-tritiopyrrole-2,5-dione?
The IUPAC name of 3-tritiopyrrole-2,5-dione (CID 91559909) is 3-tritiopyrrole-2,5-dione.
What is the SMILES notation for 3-tritiopyrrole-2,5-dione?
The canonical SMILES for 3-tritiopyrrole-2,5-dione is [3H]C1=CC(=O)NC1=O.
What is the InChIKey of 3-tritiopyrrole-2,5-dione?
The InChIKey is PEEHTFAAVSWFBL-CNRUNOGKSA-N. The full InChI is InChI=1S/C4H3NO2/c6-3-1-2-4(7)5-3/h1-2H,(H,5,6,7)/i1T.
What are the key properties of 3-tritiopyrrole-2,5-dione?
3-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 3-tritiopyrrole-2,5-dione is sourced from PubChem (CID 91559909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).