1-deuteriopyrrole-2,5-dione

C4H3NO2 — CID 13000228

IUPAC1-deuteriopyrrole-2,5-dione
SMILES[2H]N1C(=O)C=CC1=O
InChIInChI=1S/C4H3NO2/c6-3-1-2-4(7)5-3/h1-2H,(H,5,6,7)/i/hD
InChIKeyPEEHTFAAVSWFBL-DYCDLGHISA-N
MW98.08 g/mol
LogP-0.80
Rot. Bonds

About 1-deuteriopyrrole-2,5-dione

1-deuteriopyrrole-2,5-dione (PubChem CID 13000228) has the molecular formula C4H3NO2 and a molecular weight of 98.08 g/mol. Its IUPAC name is 1-deuteriopyrrole-2,5-dione.

Molecular Properties

Compound Name1-deuteriopyrrole-2,5-dione
PubChem CID13000228
Molecular FormulaC4H3NO2
Molecular Weight98.08 g/mol
Exact Mass98.02
IUPAC Name1-deuteriopyrrole-2,5-dione
SMILES[2H]N1C(=O)C=CC1=O
InChIInChI=1S/C4H3NO2/c6-3-1-2-4(7)5-3/h1-2H,(H,5,6,7)/i/hD
InChIKeyPEEHTFAAVSWFBL-DYCDLGHISA-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 ≤ 50098.08
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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Related Compounds

Maleimide
CID 10935
3-bromo-2,5-dihydro-1H-pyrrole-2,5-dione
CID 11819550
Diacrylamide
CID 88612
N-acetylprop-2-enamide
CID 307934
Fluor maleimide
CID 66915170
1H-Azepine-2,7-dione
CID 15094758
Chloromaleimide
CID 16122794
Sulfhydryl-maleimide
CID 21967206
Monomaleimido-gold
CID 22292516
3-(Disulfanyl)pyrrole-2,5-dione
CID 22340787
Iodomaleimide
CID 22571157
Maleimide-water
CID 129656466

Frequently Asked Questions

What is the IUPAC name of 1-deuteriopyrrole-2,5-dione?
The IUPAC name of 1-deuteriopyrrole-2,5-dione (CID 13000228) is 1-deuteriopyrrole-2,5-dione.
What is the SMILES notation for 1-deuteriopyrrole-2,5-dione?
The canonical SMILES for 1-deuteriopyrrole-2,5-dione is [2H]N1C(=O)C=CC1=O.
What is the InChIKey of 1-deuteriopyrrole-2,5-dione?
The InChIKey is PEEHTFAAVSWFBL-DYCDLGHISA-N. The full InChI is InChI=1S/C4H3NO2/c6-3-1-2-4(7)5-3/h1-2H,(H,5,6,7)/i/hD.
What are the key properties of 1-deuteriopyrrole-2,5-dione?
1-deuteriopyrrole-2,5-dione has a molecular weight of 98.08 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-deuteriopyrrole-2,5-dione is sourced from PubChem (CID 13000228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).